• Formula : Cu2O
  • Space Group : Pn-3m (224)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.2685
    b = 4.2685
    c = 4.2685
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 56
  • Band gap = 0.4484 eV
    Direct Gap = 0.448 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Accurate structure analysis with synchrotron radiation. The electron density in Al2O3 and Cu2O Locality: synthetic Note: Atomic parameters were mislabeled in the publication. They have been fixed in this dataset.,
    Acta Crystallographica, Section A 46, 271 (1990)

Band structure with spin-orbit coupling