Short description: A collection of databases from the group of Prof Miguel A. L. Marques at Ruhr University Bochum.

Project homepage: https://tddft.org/bmg

Index Meta-Database URL: https://providers.optimade.org/index-metadbs/alexandria

Number of structures: 415,419

Index metaDB (/info)State of the /info endpoint of the index meta-database found found Index metaDB versionVersion of the index meta-database v1 Index metaDB (/links)State of the /links endpoint of the index meta-database found found

Databases served by this provider

• alexandria (alexandria-pbe)

  https://alexandria.icams.rub.de/pbe

  A dataset of 2.5m+ stable and metastable materials calculated with the PBE functional

  Properties served by this database:

  By entry type (click to expand):
  • references

    • The full list of standard OPTIMADE properties.
  • structures

    • The full list of standard OPTIMADE properties.
    • _alexandria_band_gap

      Unit: eV
      Description: Electronic band gap.
      Type: float
      
    • _alexandria_band_gap_direct

      Unit: eV
      Description: Direct electronic band.
      Type: float
      
    • _alexandria_charges

      Description: Atomic charges.
      Type: float
      
    • _alexandria_decomposition

      Unit: eV/atom
      Description: Most likely decomposition channel.
      Type: string
      
    • _alexandria_dos_ef

      Unit: states/(eV*unit_cell)
      Description: Density of electronic states at the Fermi energy.
      Type: float
      
    • _alexandria_energy

      Unit: eV
      Description: Total energy of the structure.
      Type: float
      
    • _alexandria_energy_corrected

      Unit: eV
      Description: Total energy including pymatgen corrections.
      Type: float
      
    • _alexandria_forces

      Unit: eV/Angstrom
      Description: Forces on the atoms.
      Type: float
      
    • _alexandria_formation_energy_per_atom

      Unit: eV/atom
      Description: Formation energy.
      Type: float
      
    • _alexandria_hull_distance

      Unit: eV/atom
      Description: The distance from the global convex hull of thermodynamic stability.
      Type: float
      
    • _alexandria_magnetic_moments

      Unit: muB
      Description: Local magnetic moments.
      Type: float
      
    • _alexandria_magnetization

      Unit: muB/unit_cell
      Description: Total magnetization.
      Type: float
      
    • _alexandria_phase_separation_energy

      Unit: eV/atom
      Description: Phase separation energy. If hull_distance > 0, it is identical to hull_distance.
      Type: float
      
    • _alexandria_space_group

      Description: Number of the space group.
      Type: integer
      
    • _alexandria_stress_tensor

      Unit: kbar
      Description: Stresses on the cell.
      Type: float
      
    • _alexandria_xc_functional

      Description: The exchange-correlation functional used for the default values.
      Type: string
      

  Validation

  ValidationResults of validation Passed 57 / 57

  No errors reported.

• alexandria (alexandria-pbesol)

  https://alexandria.icams.rub.de/pbesol

  A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionals

  Properties served by this database:

  By entry type (click to expand):
  • references

    • The full list of standard OPTIMADE properties.
  • structures

    • The full list of standard OPTIMADE properties.
    • _alexandria_band_gap

      Unit: eV
      Description: Electronic band gap.
      Type: float
      
    • _alexandria_band_gap_direct

      Unit: eV
      Description: Direct electronic band.
      Type: float
      
    • _alexandria_charges

      Description: Atomic charges.
      Type: float
      
    • _alexandria_decomposition

      Unit: eV/atom
      Description: Most likely decomposition channel.
      Type: string
      
    • _alexandria_dos_ef

      Unit: states/(eV*unit_cell)
      Description: Density of electronic states at the Fermi energy.
      Type: float
      
    • _alexandria_energy

      Unit: eV
      Description: Total energy of the structure.
      Type: float
      
    • _alexandria_energy_corrected

      Unit: eV
      Description: Total energy including pymatgen corrections.
      Type: float
      
    • _alexandria_forces

      Unit: eV/Angstrom
      Description: Forces on the atoms.
      Type: float
      
    • _alexandria_formation_energy_per_atom

      Unit: eV/atom
      Description: Formation energy.
      Type: float
      
    • _alexandria_hull_distance

      Unit: eV/atom
      Description: The distance from the global convex hull of thermodynamic stability.
      Type: float
      
    • _alexandria_magnetic_moments

      Unit: muB
      Description: Local magnetic moments.
      Type: float
      
    • _alexandria_magnetization

      Unit: muB/unit_cell
      Description: Total magnetization.
      Type: float
      
    • _alexandria_phase_separation_energy

      Unit: eV/atom
      Description: Phase separation energy. If hull_distance > 0, it is identical to hull_distance.
      Type: float
      
    • _alexandria_scan_band_gap

      Unit: eV
      Description: Electronic band gap (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_band_gap_direct

      Unit: eV
      Description: Direct electronic band (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_charges

      Description: Atomic charges (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_decomposition

      Unit: eV/atom
      Description: Most likely decomposition channel (calculated with SCAN).
      Type: string
      
    • _alexandria_scan_dos_ef

      Unit: states/(eV*unit_cell)
      Description: Density of electronic states at the Fermi energy (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_energy

      Unit: eV
      Description: Total energy of the structure (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_energy_corrected

      Unit: eV
      Description: Total energy including pymatgen corrections (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_forces

      Unit: eV/Angstrom
      Description: Forces on the atoms (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_formation_energy_per_atom

      Unit: eV/atom
      Description: Formation energy (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_hull_distance

      Unit: eV/atom
      Description: The distance from the global convex hull of thermodynamic stability (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_magnetic_moments

      Unit: muB
      Description: Local magnetic moments (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_magnetization

      Unit: muB/unit_cell
      Description: Total magnetization (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_phase_separation_energy

      Unit: eV/atom
      Description: Phase separation energy (calculated with SCAN). If hull_distance > 0, it is identical to hull_distance.
      Type: float
      
    • _alexandria_scan_stress_tensor

      Unit: kbar
      Description: Stresses on the cell (calculated with SCAN).
      Type: float
      
    • _alexandria_space_group

      Description: Number of the space group.
      Type: integer
      
    • _alexandria_stress_tensor

      Unit: kbar
      Description: Stresses on the cell.
      Type: float
      
    • _alexandria_xc_functional

      Description: The exchange-correlation functional used for the default values.
      Type: string
      

  Validation

  ValidationResults of validation Passed 57 / 57

  No errors reported.