• Formula : Bi2O3
  • Space Group : Pn-3m (224)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.525
    b = 5.525
    c = 5.525
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.667
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-Ray Studies of Bismuth Trioxide,
    Arkiv foer Kemi, Mineralogi och Geologi, A 12, 1 (1938)

Band structure with spin-orbit coupling