100+ datasets found
  1. o

    The Open Quantum Materials Database

    • oqmd.org
    Updated Jul 20, 2019
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    The Open Quantum Materials Database (2019). The Open Quantum Materials Database [Dataset]. http://oqmd.org/
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    Dataset updated
    Jul 20, 2019
    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Description

    Open Quantum Materials Database (OQMD) is a database of DFT calculated thermodynamic and structural properties materials, created in Chris Wolverton's group at Northwestern University

  2. o

    Computational data of Tetragonal EuCd2P2 from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Tetragonal EuCd2P2 from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/1737292
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Tetragonal EuCd2P2 is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  3. o

    Computational data of Tetragonal MoF from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Tetragonal MoF from Density Functional Theory calculations [Dataset]. https://www.oqmd.org/materials/entry/338869
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Tetragonal MoF is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  4. o

    Computational data of Cubic Fe4N from Density Functional Theory calculations...

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    The Open Quantum Materials Database, Computational data of Cubic Fe4N from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/647212
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic Fe4N is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 53502)

  5. o

    Computational stability data of C from Density Functional Theory...

    • oqmd.org
    Updated Mar 19, 2020
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    The Open Quantum Materials Database (2020). Computational stability data of C from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/composition/C
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    Dataset updated
    Mar 19, 2020
    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Stability, Composition, Decomposition Energy
    Measurement technique
    Computational, Density Functional Theory
    Description

    This composition appears in the C region of phase space. It's relative stability is shown in the C phase diagram (left). The relative stability of all other phases at this composition (and the combination of other stable phases, if no compound at this composition is stable) is shown in the relative stability plot (right)

  6. o

    Computational data of Cubic Zr2TaAs from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Cubic Zr2TaAs from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/746574
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic Zr2TaAs is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  7. o

    Computational data of Cubic MgTiHgPd from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Cubic MgTiHgPd from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/1005201
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic MgTiHgPd is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  8. o

    Computational data of Cubic TaO from Density Functional Theory calculations

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    The Open Quantum Materials Database, Computational data of Cubic TaO from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/11517
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic TaO is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files. This structure was obtained from ICSD (Collection code = 61635)

  9. o

    Computational data of Cubic LiBMoOs from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Cubic LiBMoOs from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/995372
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic LiBMoOs is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  10. o

    Computational data of Cubic Tm2Si from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Cubic Tm2Si from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/1236755
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic Tm2Si is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  11. o

    Computational data of Cubic MgTlSiIr from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Cubic MgTlSiIr from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/1005439
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic MgTlSiIr is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  12. o

    Computational data of Cubic ZrTiCuAs from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Cubic ZrTiCuAs from Density Functional Theory calculations [Dataset]. https://www.oqmd.org/materials/entry/763316
    Explore at:
    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic ZrTiCuAs is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  13. o

    Computational data of Cubic Cu from Density Functional Theory calculations

    • oqmd.org
    • oqmd.org
    Updated Oct 16, 2025
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    The Open Quantum Materials Database (2025). Computational data of Cubic Cu from Density Functional Theory calculations [Dataset]. https://www.oqmd.org/materials/entry/1215500
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    Dataset updated
    Oct 16, 2025
    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic Cu is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  14. o

    Computational data of Cubic TiTcW from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Cubic TiTcW from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/982766
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic TiTcW is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  15. o

    Computational data of Cubic LiInGePd from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Cubic LiInGePd from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/996960
    Explore at:
    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic LiInGePd is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  16. o

    Computational data of Cubic HfMgCrW from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Cubic HfMgCrW from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/1004303
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic HfMgCrW is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  17. o

    Computational data of Cubic AcNdNp from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Cubic AcNdNp from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/967765
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic AcNdNp is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  18. o

    Computational data of Orthorhombic ErAlCdPd from Density Functional Theory...

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    The Open Quantum Materials Database, Computational data of Orthorhombic ErAlCdPd from Density Functional Theory calculations [Dataset]. https://www.oqmd.org/materials/entry/1622770
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    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Orthorhombic ErAlCdPd is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  19. o

    Computational data of Cubic N from Density Functional Theory calculations

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    The Open Quantum Materials Database, Computational data of Cubic N from Density Functional Theory calculations [Dataset]. https://oqmd.org/materials/entry/1214812
    Explore at:
    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Cubic N is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

  20. o

    Computational data of Hexagonal As from Density Functional Theory...

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    • oqmd.org
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    The Open Quantum Materials Database, Computational data of Hexagonal As from Density Functional Theory calculations [Dataset]. http://oqmd.org/materials/entry/1215306
    Explore at:
    Dataset authored and provided by
    The Open Quantum Materials Database
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Variables measured
    Name, Bandgap, Stability, Crystal volume, Formation energy, Symmetry spacegroup, Number of atoms in unit cell
    Measurement technique
    Computational, Density Functional Theory
    Description

    Data obtained from computational DFT calculations on Hexagonal As is provided. Available data include crystal structure, bandgap energy, stability, density of states, and calculation input/output files.

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The Open Quantum Materials Database (2019). The Open Quantum Materials Database [Dataset]. http://oqmd.org/

The Open Quantum Materials Database

OQMD

Explore at:
Dataset updated
Jul 20, 2019
Dataset authored and provided by
The Open Quantum Materials Database
License

Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
License information was derived automatically

Description

Open Quantum Materials Database (OQMD) is a database of DFT calculated thermodynamic and structural properties materials, created in Chris Wolverton's group at Northwestern University

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