• Formula : Bi2O3
  • Space Group : Pccn (56)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.9555
    b = 5.5854
    c = 12.7299
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 192
  • Band gap = 2.313 eV
    Direct Gap = 2.314 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New \e-Bi2O3Metastable Polymorph,
    Inorganic Chemistry 45, 4886 (2006)

Band structure with spin-orbit coupling