DOI: 10.1016/j.chempr.2016.09.010. Computational Screening of All Stoichiometric Inorganic Materials

Computational Screening of All Stoichiometric Inorganic Materials

10.1016/j.chempr.2016.09.010

Crossref journal-article

Elsevier BV

Chem (78)

Bibliography

Davies, D. W., Butler, K. T., Jackson, A. J., Morris, A., Frost, J. M., Skelton, J. M., & Walsh, A. (2016). Computational Screening of All Stoichiometric Inorganic Materials. Chem, 1(4), 617â627.

Authors 7

Daniel W. Davies (first)
Keith T. Butler (additional)
Adam J. Jackson (additional)
Andrew Morris (additional)
Jarvist M. Frost (additional)
Jonathan M. Skelton (additional)
Aron Walsh (additional)

References 61 Referenced 143

Royal Society of Chemistry. CDS: National Chemical Database Service. http://icsd.cds.rsc.org.
The Materials Project. https://www.materialsproject.org.
10.1016/j.commatsci.2012.10.028 / Comput. Mater. Sci. / Python Materials Genomics (pymatgen): a robust, open-source python library for materials analysis by Ong (2013)
10.1007/BF01507527 / Naturwissenschaften / Die Gesetze der Krystallochemie by Goldschmidt (1926)
10.1088/0022-3719/19/3/002 / J. Phys. C Solid State Phys. / The structures of binary compounds. I. Phenomenological structure maps by Pettifor (1986)
10.1021/ic00277a030 / Inorg. Chem. / Absolute electronegativity and hardness: application to inorganic chemistry by Pearson (1988)
10.1021/ja01379a006 / J. Am. Chem. Soc. / The principles determining the structure of complex ionic crystals by Pauling (1929)
{'key': '10.1016/j.chempr.2016.09.010_bib8', 'series-title': 'Bonds and Bands in Semiconductors', 'author': 'Phillips', 'year': '1973'} / Bonds and Bands in Semiconductors by Phillips (1973)
10.1038/nchem.2207 / Nat. Chem. / Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds by Gautier (2015)
10.1103/PhysRevLett.112.127601 / Phys. Rev. Lett. / Hyperferroelectrics: proper ferroelectrics with persistent polarization by Garrity (2014)
10.1039/C5SC00961H / Chem. Sci. / An extended tolerance factor approach for organic-inorganic perovskites by Kieslich (2015)
10.1039/C5SC04845A / Chem. Sci. / On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system by Travis (2016)
10.1126/science.aad3000 / Science / Reproducibility in density-functional theory calculations of solids by Lejaeghere (2016)
10.1039/C5CS00841G / Chem. Soc. Rev. / Computational materials design of crystalline solids by Butler (2016)
10.1038/nature11770 / Nature / Towards an exact description of electronic wavefunctions in real solids by Booth (2013)
10.1103/PhysRevB.93.054207 / Phys. Rev. B / Special quasiordered structures: role of short-range order in the semiconductor alloy (GaN)1-x(ZnO)x by Liu (2016)
10.1039/C5CC06190C / Chem. Commun. / Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks by Kieslich (2015)
10.1103/PhysRevLett.116.105501 / Phys. Rev. Lett. / Efficient ab initio modeling of random multicomponent alloys by Jiang (2016)
10.1103/PhysRevB.93.144205 / Phys. Rev. B / Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions by Caetano (2016)
10.1016/0022-3697(64)90176-3 / J. Phys. Chem. Solids / A systematic method of deriving new semiconducting compounds by structural analogy by Pamplin (1964)
10.1016/0022-3697(58)90050-7 / J. Phys. Chem. Solids / The prediction of semiconducting properties in inorganic compounds by Goodman (1958)
10.1103/PhysRevLett.33.1088 / Phys. Rev. Lett. / Prediction of Fermi energies and photoelectric thresholds based on electronegativity concepts by Nethercot (1974)
10.1149/1.2131419 / J. Electrochem. Soc. / Prediction of flatband potentials at semiconductor-electrolyte interfaces from atomic electronegativities by Butler (1978)
10.2138/am-2000-0416 / Am. Mineral. / The absolute energy positions of conduction and valence bands of selected semiconducting minerals by Yong (2000)
10.1039/c2ee22341d / Energy Environ. Sci. / New cubic perovskites for one- and two-photon water splitting using the computational materials repository by Castelli (2012)
10.1016/j.jssc.2012.06.013 / J. Solid State Chem. / A photoactive titanate with a stereochemically active Sn lone pair: electronic and crystal structure of Sn2TiO4 from computational chemistry by Burton (2012)
10.1021/ar400115x / Acc. Chem. Res. / Prediction of electron energies in metal oxides by Walsh (2014)
10.1039/c3cp54589j / Phys. Chem. Chem. Phys. / Assessing capability of semiconductors to split water using ionization potentials and electron affinities only by Stevanović (2014)
10.1021/ja204670s / J. Am. Chem. Soc. / Atomic solid state energy scale by Pelatt (2011)
10.1016/j.jssc.2015.07.037 / J. Solid State Chem. / Atomic solid state energy scale: universality and periodic trends in oxidation state by Pelatt (2015)
10.1016/S0360-3199(02)00022-8 / Int. J. Hydrogen Energy / Photo-electrochemical hydrogen generation from water using solar energy. Materials-related aspects by Bak (2002)
10.1039/c3ee40831k / Energy Environ. Sci. / Technical and economic feasibility of centralized facilities for solar hydrogen production via photocatalysis and photoelectrochemistry by Pinaud (2013)
10.1021/cm400893e / Chem. Mater. / Data-driven review of thermoelectric materials: performance and resource considerations by Gaultois (2013)
10.1107/S0567740878002745 / Acta Crystallogr. Sect. B / Cadmium diiodate by Bach (1978)
10.1016/0022-4596(76)90093-1 / J. Solid State Chem. / Contributionàl’étude du système formépar l’étain, le soufre et l’iode. Mise en évidence des deux variétés de l’iodosulfure stanneux Sn2SI2: comportement thermique et étude structurale by Thévet (1976)
10.1016/j.jssc.2010.08.009 / J. Solid State Chem. / Solid-state syntheses, crystal structures and properties of two novel metal sulfur chlorides Zn6S5Cl2 and Hg3ZnS2Cl4 by Chen (2010)
10.1080/09500839508241003 / Philos. Mag. Lett. / The meaning of the oxygen second-electron affinity and oxide potential models by Harding (1995)
10.1021/ar1001318 / Acc. Chem. Res. / How evolutionary crystal structure prediction works - and why by Oganov (2011)
10.1021/ic102031h / Inorg. Chem. / Data mined ionic substitutions for the discovery of new compounds by Hautier (2011)
10.1063/1.1760074 / J. Chem. Phys. / Efficient hybrid density functional calculations in solids: assessment of the Heyd Scuseria–Ernzerhof screened coulomb hybrid functional by Heyd (2004)
{'key': '10.1016/j.chempr.2016.09.010_bib41', 'article-title': 'Erratum: “Hybrid functionals based on a screened Coulomb potential”', 'volume': '124', 'author': 'Heyd', 'year': '2006', 'journal-title': 'J.\xa0Chem. Phys.'} / J. Chem. Phys. / Erratum: “Hybrid functionals based on a screened Coulomb potential” by Heyd (2006)
10.1021/acs.chemmater.6b01608 / Chem. Mater. / Lone-pair stabilization in transparent amorphous tin oxides: a potential route to p-type conduction pathways by Wahila (2016)
10.1039/JR9370000655 / J. Chem. Soc. / The principles of distribution of chemical elements in minerals and rocks. The seventh Hugo Müller Lecture, delivered before the Chemical Society on March 17th, 1937 by Goldschmidt (1937)
10.1107/S0567739476001551 / Acta Crystallogr. Sect. A. / Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides by Shannon (1976)
10.1107/S0108768196010713 / Acta Crystallogr. Sect. B Struct. Sci. / Octahedral tilting in perovskites. Geometrical considerations by Woodward (1997)
10.1002/zaac.19572880505 / Z. Anorg. Allg. Chem. / Untersuchungen ber ternre chalkogenide. xi. versuche zur darstellung von thioperowskiten by Hahn (1957)
10.1107/S056774088000845X / Acta Crystallogr. Sect. B / Sulphides with the GdFeO3 structure by Lelieveld (1980)
10.1111/j.1151-2916.1970.tb15981.x / J. Am. Ceram. Soc. / Formation, microstructure, and properties of barium zirconium sulfide ceramics by Nitta (1970)
10.1021/nl504046x / Nano Lett. / Chalcogenide perovskites for photovoltaics by Sun (2015)
10.1103/PhysRevB.79.235115 / Phys. Rev. B / Effect of substituting of s for o: the sulfide perovskite BaZrS3 investigated with density functional theory by Bennett (2009)
10.1016/S0022-4596(73)80005-2 / J. Solid State Chem. / Exploring the A+B5+O3 compounds by Goodenough (1973)
10.1088/1367-2630/15/10/105026 / New J. Phys. / Stability and bandgaps of layered perovskites for one- and two-photon water splitting by Castelli (2013)
{'key': '10.1016/j.chempr.2016.09.010_bib53', 'series-title': 'CRC Handbook', 'author': 'Haynes', 'year': '2011'} / CRC Handbook by Haynes (2011)
J.S. Coursey, D.J. Schwab, J.J. Tsai. NIST Physical Measurement Laboratory, Standard Reference Database 144, http://www.nist.gov/pml/data/comp.cfm.
10.1039/b801115j / Dalton Trans. / Covalent radii revisited by Cordero (2008)
10.1063/1.556047 / J. Phys. Chem. Ref. Data / Binding energies in atomic negative ions: III by Andersen (1999)
{'key': '10.1016/j.chempr.2016.09.010_bib57', 'series-title': 'Electronic Structure and the Properties of Solids', 'author': 'Harrison', 'year': '1980'} / Electronic Structure and the Properties of Solids by Harrison (1980)
{'key': '10.1016/j.chempr.2016.09.010_bib58', 'series-title': 'Atomic Structure Calculations', 'author': 'Herman', 'year': '1963'} / Atomic Structure Calculations by Herman (1963)
{'key': '10.1016/j.chempr.2016.09.010_bib59', 'series-title': 'NIST Atomic Spectra Database (Ver. 5.3)', 'author': 'Kramida', 'year': '2015'} / NIST Atomic Spectra Database (Ver. 5.3) by Kramida (2015)
{'key': '10.1016/j.chempr.2016.09.010_bib60', 'series-title': 'The Nature of the Chemical Bond', 'author': 'Pauling', 'year': '1960'} / The Nature of the Chemical Bond by Pauling (1960)
10.1016/0022-1902(80)80132-1 / J. Inorg. Nucl. Chem. / The definition of electronegativity and the chemistry of the noble gases by Allen (1980)

Dates

Type	When
Created	8 years, 10 months ago (Oct. 14, 2016, 1:16 a.m.)
Deposited	6 years, 11 months ago (Sept. 7, 2018, 2:24 p.m.)
Indexed	2 weeks ago (Aug. 7, 2025, 5:04 a.m.)
Issued	8 years, 10 months ago (Oct. 1, 2016)
Published	8 years, 10 months ago (Oct. 1, 2016)
Published Print	8 years, 10 months ago (Oct. 1, 2016)

Funders 3

Royal Society 10.13039/501100000288
Region: Europe
pri (Associations and societies (private and public))
Labels1
1. The Royal Society
European Research Council 10.13039/501100000781
Region: Europe
gov (National government)
Labels1
1. ERC
Awards1
1. 277757
EPSRC 10.13039/501100000266 Engineering and Physical Sciences Research Council
Region: Europe
gov (National government)
Labels4
1. UKRI Engineering and Physical Sciences Research Council
2. Engineering and Physical Sciences Research Council - UKRI
3. Engineering & Physical Sciences Research Council
4. EPSRC
Awards6
1. EP/J017361/1
2. EP/K016288/1
3. EP/G03768X/1
4. EP/K004956/1
5. EP/L017792/1
6. EP/M009580/1

BibTeX

@article{Davies_2016, title={Computational Screening of All Stoichiometric Inorganic Materials}, volume={1}, ISSN={2451-9294}, url={http://dx.doi.org/10.1016/j.chempr.2016.09.010}, DOI={10.1016/j.chempr.2016.09.010}, number={4}, journal={Chem}, publisher={Elsevier BV}, author={Davies, Daniel W. and Butler, Keith T. and Jackson, Adam J. and Morris, Andrew and Frost, Jarvist M. and Skelton, Jonathan M. and Walsh, Aron}, year={2016}, month=oct, pages={617–627} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        7
      ]
    ],
    "date-time": "2025-08-07T09:04:14Z",
    "timestamp": 1754557454868
  },
  "reference-count": 61,
  "publisher": "Elsevier BV",
  "issue": "4",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2016,
            10,
            1
          ]
        ],
        "date-time": "2016-10-01T00:00:00Z",
        "timestamp": 1475280000000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://www.elsevier.com/tdm/userlicense/1.0/"
    },
    {
      "start": {
        "date-parts": [
          [
            2016,
            9,
            23
          ]
        ],
        "date-time": "2016-09-23T00:00:00Z",
        "timestamp": 1474588800000
      },
      "content-version": "vor",
      "delay-in-days": 0,
      "URL": "http://creativecommons.org/licenses/by/4.0/"
    }
  ],
  "funder": [
    {
      "DOI": "10.13039/501100000288",
      "name": "Royal Society",
      "doi-asserted-by": "publisher",
      "id": [
        {
          "id": "10.13039/501100000288",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/501100000781",
      "name": "European Research Council",
      "doi-asserted-by": "publisher",
      "award": [
        "277757"
      ],
      "id": [
        {
          "id": "10.13039/501100000781",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/501100000266",
      "name": "EPSRC",
      "doi-asserted-by": "publisher",
      "award": [
        "EP/J017361/1",
        "EP/K004956/1",
        "EP/K016288/1",
        "EP/L017792/1",
        "EP/M009580/1",
        "EP/G03768X/1"
      ],
      "id": [
        {
          "id": "10.13039/501100000266",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [
      "elsevier.com",
      "sciencedirect.com"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2016,
        10
      ]
    ]
  },
  "DOI": "10.1016/j.chempr.2016.09.010",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2016,
        10,
        14
      ]
    ],
    "date-time": "2016-10-14T05:16:08Z",
    "timestamp": 1476422168000
  },
  "page": "617-627",
  "update-policy": "http://dx.doi.org/10.1016/elsevier_cm_policy",
  "source": "Crossref",
  "is-referenced-by-count": 143,
  "title": "Computational Screening of All Stoichiometric Inorganic Materials",
  "prefix": "10.1016",
  "volume": "1",
  "author": [
    {
      "given": "Daniel\u00a0W.",
      "family": "Davies",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "Keith\u00a0T.",
      "family": "Butler",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Adam\u00a0J.",
      "family": "Jackson",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Andrew",
      "family": "Morris",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Jarvist\u00a0M.",
      "family": "Frost",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Jonathan\u00a0M.",
      "family": "Skelton",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Aron",
      "family": "Walsh",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "78",
  "reference": [
    {
      "key": "10.1016/j.chempr.2016.09.010_bib1",
      "unstructured": "Royal Society of Chemistry. CDS: National Chemical Database Service. http://icsd.cds.rsc.org."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib2",
      "unstructured": "The Materials Project. https://www.materialsproject.org."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib3",
      "doi-asserted-by": "crossref",
      "first-page": "314",
      "DOI": "10.1016/j.commatsci.2012.10.028",
      "article-title": "Python Materials Genomics (pymatgen): a\u00a0robust, open-source python library for materials analysis",
      "volume": "68",
      "author": "Ong",
      "year": "2013",
      "journal-title": "Comput. Mater. Sci."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib4",
      "doi-asserted-by": "crossref",
      "first-page": "477",
      "DOI": "10.1007/BF01507527",
      "article-title": "Die Gesetze der Krystallochemie",
      "volume": "14",
      "author": "Goldschmidt",
      "year": "1926",
      "journal-title": "Naturwissenschaften"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib5",
      "doi-asserted-by": "crossref",
      "first-page": "285",
      "DOI": "10.1088/0022-3719/19/3/002",
      "article-title": "The structures of binary compounds. I. Phenomenological structure maps",
      "volume": "19",
      "author": "Pettifor",
      "year": "1986",
      "journal-title": "J.\u00a0Phys. C Solid State Phys."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib6",
      "doi-asserted-by": "crossref",
      "first-page": "734",
      "DOI": "10.1021/ic00277a030",
      "article-title": "Absolute electronegativity and hardness: application to inorganic chemistry",
      "volume": "27",
      "author": "Pearson",
      "year": "1988",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib7",
      "doi-asserted-by": "crossref",
      "first-page": "1010",
      "DOI": "10.1021/ja01379a006",
      "article-title": "The principles determining the structure of complex ionic crystals",
      "volume": "51",
      "author": "Pauling",
      "year": "1929",
      "journal-title": "J.\u00a0Am. Chem. Soc."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib8",
      "series-title": "Bonds and Bands in Semiconductors",
      "author": "Phillips",
      "year": "1973"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib9",
      "doi-asserted-by": "crossref",
      "first-page": "308",
      "DOI": "10.1038/nchem.2207",
      "article-title": "Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds",
      "volume": "7",
      "author": "Gautier",
      "year": "2015",
      "journal-title": "Nat. Chem."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib10",
      "doi-asserted-by": "crossref",
      "first-page": "127601",
      "DOI": "10.1103/PhysRevLett.112.127601",
      "article-title": "Hyperferroelectrics: proper ferroelectrics with persistent polarization",
      "volume": "112",
      "author": "Garrity",
      "year": "2014",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib11",
      "doi-asserted-by": "crossref",
      "first-page": "3430",
      "DOI": "10.1039/C5SC00961H",
      "article-title": "An extended tolerance factor approach for organic-inorganic perovskites",
      "volume": "6",
      "author": "Kieslich",
      "year": "2015",
      "journal-title": "Chem. Sci."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib12",
      "doi-asserted-by": "crossref",
      "first-page": "4548",
      "DOI": "10.1039/C5SC04845A",
      "article-title": "On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system",
      "volume": "7",
      "author": "Travis",
      "year": "2016",
      "journal-title": "Chem. Sci."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib13",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1126/science.aad3000",
      "article-title": "Reproducibility in density-functional theory calculations of solids",
      "volume": "351",
      "author": "Lejaeghere",
      "year": "2016",
      "journal-title": "Science"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib14",
      "doi-asserted-by": "crossref",
      "DOI": "10.1039/C5CS00841G",
      "article-title": "Computational materials design of crystalline solids",
      "author": "Butler",
      "year": "2016",
      "journal-title": "Chem. Soc. Rev."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib15",
      "doi-asserted-by": "crossref",
      "first-page": "365",
      "DOI": "10.1038/nature11770",
      "article-title": "Towards an exact description of electronic wavefunctions in real solids",
      "volume": "493",
      "author": "Booth",
      "year": "2013",
      "journal-title": "Nature"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib16",
      "doi-asserted-by": "crossref",
      "first-page": "054207",
      "DOI": "10.1103/PhysRevB.93.054207",
      "article-title": "Special quasiordered structures: role of short-range order in the semiconductor alloy (GaN)1-x(ZnO)x",
      "volume": "93",
      "author": "Liu",
      "year": "2016",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib17",
      "doi-asserted-by": "crossref",
      "first-page": "15538",
      "DOI": "10.1039/C5CC06190C",
      "article-title": "Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks",
      "volume": "51",
      "author": "Kieslich",
      "year": "2015",
      "journal-title": "Chem. Commun."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib18",
      "doi-asserted-by": "crossref",
      "first-page": "105501",
      "DOI": "10.1103/PhysRevLett.116.105501",
      "article-title": "Efficient ab initio modeling of random multicomponent alloys",
      "volume": "116",
      "author": "Jiang",
      "year": "2016",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib19",
      "doi-asserted-by": "crossref",
      "first-page": "144205",
      "DOI": "10.1103/PhysRevB.93.144205",
      "article-title": "Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions",
      "volume": "93",
      "author": "Caetano",
      "year": "2016",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib20",
      "doi-asserted-by": "crossref",
      "first-page": "675",
      "DOI": "10.1016/0022-3697(64)90176-3",
      "article-title": "A systematic method of deriving new semiconducting compounds by structural analogy",
      "volume": "25",
      "author": "Pamplin",
      "year": "1964",
      "journal-title": "J.\u00a0Phys. Chem. Solids"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib21",
      "doi-asserted-by": "crossref",
      "first-page": "305",
      "DOI": "10.1016/0022-3697(58)90050-7",
      "article-title": "The prediction of semiconducting properties in inorganic compounds",
      "volume": "6",
      "author": "Goodman",
      "year": "1958",
      "journal-title": "J.\u00a0Phys. Chem. Solids"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib22",
      "doi-asserted-by": "crossref",
      "first-page": "1088",
      "DOI": "10.1103/PhysRevLett.33.1088",
      "article-title": "Prediction of Fermi energies and photoelectric thresholds based on electronegativity concepts",
      "volume": "33",
      "author": "Nethercot",
      "year": "1974",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib23",
      "doi-asserted-by": "crossref",
      "first-page": "228",
      "DOI": "10.1149/1.2131419",
      "article-title": "Prediction of flatband potentials at semiconductor-electrolyte interfaces from atomic electronegativities",
      "volume": "125",
      "author": "Butler",
      "year": "1978",
      "journal-title": "J.\u00a0Electrochem. Soc."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib24",
      "doi-asserted-by": "crossref",
      "first-page": "543",
      "DOI": "10.2138/am-2000-0416",
      "article-title": "The absolute energy positions of conduction and valence bands of selected semiconducting minerals",
      "volume": "85",
      "author": "Yong",
      "year": "2000",
      "journal-title": "Am. Mineral."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib25",
      "doi-asserted-by": "crossref",
      "first-page": "9034",
      "DOI": "10.1039/c2ee22341d",
      "article-title": "New cubic perovskites for one- and two-photon water splitting using the computational materials repository",
      "volume": "5",
      "author": "Castelli",
      "year": "2012",
      "journal-title": "Energy Environ. Sci."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib26",
      "doi-asserted-by": "crossref",
      "first-page": "157",
      "DOI": "10.1016/j.jssc.2012.06.013",
      "article-title": "A photoactive titanate with a stereochemically active Sn lone pair: electronic and crystal structure of Sn2TiO4 from computational chemistry",
      "volume": "196",
      "author": "Burton",
      "year": "2012",
      "journal-title": "J.\u00a0Solid State Chem."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib27",
      "doi-asserted-by": "crossref",
      "first-page": "364",
      "DOI": "10.1021/ar400115x",
      "article-title": "Prediction of electron energies in metal oxides",
      "volume": "47",
      "author": "Walsh",
      "year": "2014",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib28",
      "doi-asserted-by": "crossref",
      "first-page": "3706",
      "DOI": "10.1039/c3cp54589j",
      "article-title": "Assessing capability of semiconductors to split water using ionization potentials and electron affinities only",
      "volume": "16",
      "author": "Stevanovi\u0107",
      "year": "2014",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib29",
      "doi-asserted-by": "crossref",
      "first-page": "16852",
      "DOI": "10.1021/ja204670s",
      "article-title": "Atomic solid state energy scale",
      "volume": "133",
      "author": "Pelatt",
      "year": "2011",
      "journal-title": "J.\u00a0Am. Chem. Soc."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib30",
      "doi-asserted-by": "crossref",
      "first-page": "138",
      "DOI": "10.1016/j.jssc.2015.07.037",
      "article-title": "Atomic solid state energy scale: universality and periodic trends in oxidation state",
      "volume": "231",
      "author": "Pelatt",
      "year": "2015",
      "journal-title": "J.\u00a0Solid State Chem."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib31",
      "doi-asserted-by": "crossref",
      "first-page": "991",
      "DOI": "10.1016/S0360-3199(02)00022-8",
      "article-title": "Photo-electrochemical hydrogen generation from water using solar energy. Materials-related aspects",
      "volume": "27",
      "author": "Bak",
      "year": "2002",
      "journal-title": "Int. J. Hydrogen Energy"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib32",
      "doi-asserted-by": "crossref",
      "first-page": "1983",
      "DOI": "10.1039/c3ee40831k",
      "article-title": "Technical and economic feasibility of centralized facilities for solar hydrogen production via photocatalysis and photoelectrochemistry",
      "volume": "6",
      "author": "Pinaud",
      "year": "2013",
      "journal-title": "Energy Environ. Sci."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib33",
      "doi-asserted-by": "crossref",
      "first-page": "2911",
      "DOI": "10.1021/cm400893e",
      "article-title": "Data-driven review of thermoelectric materials: performance and resource considerations",
      "volume": "25",
      "author": "Gaultois",
      "year": "2013",
      "journal-title": "Chem. Mater."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib34",
      "doi-asserted-by": "crossref",
      "first-page": "263",
      "DOI": "10.1107/S0567740878002745",
      "article-title": "Cadmium diiodate",
      "volume": "34",
      "author": "Bach",
      "year": "1978",
      "journal-title": "Acta Crystallogr. Sect. B"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib35",
      "doi-asserted-by": "crossref",
      "first-page": "175",
      "DOI": "10.1016/0022-4596(76)90093-1",
      "article-title": "Contribution\u00e0l\u2019\u00e9tude du syst\u00e8me form\u00e9par l\u2019\u00e9tain, le soufre et l\u2019iode. Mise en \u00e9vidence des deux vari\u00e9t\u00e9s de l\u2019iodosulfure stanneux Sn2SI2: comportement thermique et \u00e9tude structurale",
      "volume": "18",
      "author": "Th\u00e9vet",
      "year": "1976",
      "journal-title": "J.\u00a0Solid State Chem."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib36",
      "doi-asserted-by": "crossref",
      "first-page": "2411",
      "DOI": "10.1016/j.jssc.2010.08.009",
      "article-title": "Solid-state syntheses, crystal structures and properties of two novel metal sulfur chlorides Zn6S5Cl2 and Hg3ZnS2Cl4",
      "volume": "183",
      "author": "Chen",
      "year": "2010",
      "journal-title": "J.\u00a0Solid State Chem."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib37",
      "doi-asserted-by": "crossref",
      "first-page": "113",
      "DOI": "10.1080/09500839508241003",
      "article-title": "The meaning of the oxygen second-electron affinity and oxide potential models",
      "volume": "71",
      "author": "Harding",
      "year": "1995",
      "journal-title": "Philos. Mag. Lett."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib38",
      "doi-asserted-by": "crossref",
      "first-page": "227",
      "DOI": "10.1021/ar1001318",
      "article-title": "How evolutionary crystal structure prediction works - and why",
      "volume": "44",
      "author": "Oganov",
      "year": "2011",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib39",
      "doi-asserted-by": "crossref",
      "first-page": "656",
      "DOI": "10.1021/ic102031h",
      "article-title": "Data mined ionic substitutions for the discovery of new compounds",
      "volume": "50",
      "author": "Hautier",
      "year": "2011",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib40",
      "doi-asserted-by": "crossref",
      "first-page": "1187",
      "DOI": "10.1063/1.1760074",
      "article-title": "Efficient hybrid density functional calculations in solids: assessment of the Heyd Scuseria\u2013Ernzerhof screened coulomb hybrid functional",
      "volume": "121",
      "author": "Heyd",
      "year": "2004",
      "journal-title": "J.\u00a0Chem. Phys."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib41",
      "article-title": "Erratum: \u201cHybrid functionals based on a screened Coulomb potential\u201d",
      "volume": "124",
      "author": "Heyd",
      "year": "2006",
      "journal-title": "J.\u00a0Chem. Phys."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib42",
      "doi-asserted-by": "crossref",
      "first-page": "4706",
      "DOI": "10.1021/acs.chemmater.6b01608",
      "article-title": "Lone-pair stabilization in transparent amorphous tin oxides: a potential route to p-type conduction pathways",
      "volume": "28",
      "author": "Wahila",
      "year": "2016",
      "journal-title": "Chem. Mater."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib43",
      "doi-asserted-by": "crossref",
      "first-page": "655",
      "DOI": "10.1039/JR9370000655",
      "article-title": "The principles of distribution of chemical elements in minerals and rocks. The seventh Hugo M\u00fcller Lecture, delivered before the Chemical Society on March 17th, 1937",
      "author": "Goldschmidt",
      "year": "1937",
      "journal-title": "J.\u00a0Chem. Soc."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib44",
      "doi-asserted-by": "crossref",
      "first-page": "751",
      "DOI": "10.1107/S0567739476001551",
      "article-title": "Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides",
      "volume": "32",
      "author": "Shannon",
      "year": "1976",
      "journal-title": "Acta Crystallogr. Sect. A."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib45",
      "doi-asserted-by": "crossref",
      "first-page": "32",
      "DOI": "10.1107/S0108768196010713",
      "article-title": "Octahedral tilting in perovskites. Geometrical considerations",
      "volume": "53",
      "author": "Woodward",
      "year": "1997",
      "journal-title": "Acta Crystallogr. Sect. B Struct. Sci."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib46",
      "doi-asserted-by": "crossref",
      "first-page": "269",
      "DOI": "10.1002/zaac.19572880505",
      "article-title": "Untersuchungen ber ternre chalkogenide. xi. versuche zur darstellung von thioperowskiten",
      "volume": "288",
      "author": "Hahn",
      "year": "1957",
      "journal-title": "Z.\u00a0Anorg. Allg. Chem."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib47",
      "doi-asserted-by": "crossref",
      "first-page": "2223",
      "DOI": "10.1107/S056774088000845X",
      "article-title": "Sulphides with the GdFeO3 structure",
      "volume": "36",
      "author": "Lelieveld",
      "year": "1980",
      "journal-title": "Acta Crystallogr. Sect. B"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib48",
      "doi-asserted-by": "crossref",
      "first-page": "601",
      "DOI": "10.1111/j.1151-2916.1970.tb15981.x",
      "article-title": "Formation, microstructure, and properties of barium zirconium sulfide ceramics",
      "volume": "53",
      "author": "Nitta",
      "year": "1970",
      "journal-title": "J.\u00a0Am. Ceram. Soc."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib49",
      "doi-asserted-by": "crossref",
      "first-page": "581",
      "DOI": "10.1021/nl504046x",
      "article-title": "Chalcogenide perovskites for photovoltaics",
      "volume": "15",
      "author": "Sun",
      "year": "2015",
      "journal-title": "Nano Lett."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib50",
      "doi-asserted-by": "crossref",
      "first-page": "235115",
      "DOI": "10.1103/PhysRevB.79.235115",
      "article-title": "Effect of substituting of s for o: the sulfide perovskite BaZrS3 investigated with density functional theory",
      "volume": "79",
      "author": "Bennett",
      "year": "2009",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib51",
      "doi-asserted-by": "crossref",
      "first-page": "493",
      "DOI": "10.1016/S0022-4596(73)80005-2",
      "article-title": "Exploring the A+B5+O3 compounds",
      "volume": "6",
      "author": "Goodenough",
      "year": "1973",
      "journal-title": "J.\u00a0Solid State Chem."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib52",
      "doi-asserted-by": "crossref",
      "first-page": "105026",
      "DOI": "10.1088/1367-2630/15/10/105026",
      "article-title": "Stability and bandgaps of layered perovskites for one- and two-photon water splitting",
      "volume": "15",
      "author": "Castelli",
      "year": "2013",
      "journal-title": "New J. Phys."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib53",
      "series-title": "CRC Handbook",
      "author": "Haynes",
      "year": "2011"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib54",
      "unstructured": "J.S. Coursey, D.J. Schwab, J.J. Tsai. NIST Physical Measurement Laboratory, Standard Reference Database 144, http://www.nist.gov/pml/data/comp.cfm."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib55",
      "doi-asserted-by": "crossref",
      "first-page": "2832",
      "DOI": "10.1039/b801115j",
      "article-title": "Covalent radii revisited",
      "author": "Cordero",
      "year": "2008",
      "journal-title": "Dalton Trans."
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib56",
      "doi-asserted-by": "crossref",
      "first-page": "1511",
      "DOI": "10.1063/1.556047",
      "article-title": "Binding energies in atomic negative\u00a0ions: III",
      "volume": "28",
      "author": "Andersen",
      "year": "1999",
      "journal-title": "J.\u00a0Phys. Chem. Ref.\u00a0Data"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib57",
      "series-title": "Electronic Structure and the Properties of Solids",
      "author": "Harrison",
      "year": "1980"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib58",
      "series-title": "Atomic Structure Calculations",
      "author": "Herman",
      "year": "1963"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib59",
      "series-title": "NIST Atomic Spectra Database (Ver. 5.3)",
      "author": "Kramida",
      "year": "2015"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib60",
      "series-title": "The Nature of the Chemical Bond",
      "author": "Pauling",
      "year": "1960"
    },
    {
      "key": "10.1016/j.chempr.2016.09.010_bib61",
      "doi-asserted-by": "crossref",
      "first-page": "1523",
      "DOI": "10.1016/0022-1902(80)80132-1",
      "article-title": "The definition of electronegativity and the chemistry of the noble gases",
      "volume": "42",
      "author": "Allen",
      "year": "1980",
      "journal-title": "J.\u00a0Inorg. Nucl. Chem."
    }
  ],
  "container-title": "Chem",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.elsevier.com/content/article/PII:S2451929416301553?httpAccept=text/xml",
      "content-type": "text/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.elsevier.com/content/article/PII:S2451929416301553?httpAccept=text/plain",
      "content-type": "text/plain",
      "content-version": "vor",
      "intended-application": "text-mining"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2018,
        9,
        7
      ]
    ],
    "date-time": "2018-09-07T18:24:08Z",
    "timestamp": 1536344648000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://linkinghub.elsevier.com/retrieve/pii/S2451929416301553"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2016,
        10
      ]
    ]
  },
  "references-count": 61,
  "journal-issue": {
    "issue": "4",
    "published-print": {
      "date-parts": [
        [
          2016,
          10
        ]
      ]
    }
  },
  "alternative-id": [
    "S2451929416301553"
  ],
  "URL": "http://dx.doi.org/10.1016/j.chempr.2016.09.010",
  "relation": {},
  "ISSN": [
    "2451-9294"
  ],
  "subject": [],
  "container-title-short": "Chem",
  "published": {
    "date-parts": [
      [
        2016,
        10
      ]
    ]
  },
  "assertion": [
    {
      "value": "Elsevier",
      "name": "publisher",
      "label": "This article is maintained by"
    },
    {
      "value": "Computational Screening of All Stoichiometric Inorganic Materials",
      "name": "articletitle",
      "label": "Article Title"
    },
    {
      "value": "Chem",
      "name": "journaltitle",
      "label": "Journal Title"
    },
    {
      "value": "https://doi.org/10.1016/j.chempr.2016.09.010",
      "name": "articlelink",
      "label": "CrossRef DOI link to publisher maintained version"
    },
    {
      "value": "article",
      "name": "content_type",
      "label": "Content Type"
    },
    {
      "value": "\u00a9 2016 The Author(s). Published by Elsevier Inc.",
      "name": "copyright",
      "label": "Copyright"
    }
  ]
}