• Formula : BiO2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.3668
    b = 5.118
    c = 5.567
    α = 90.0
    β = 107.838
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 108
  • Band gap = 1.529 eV
    Direct Gap = 1.615 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Bi2O4 with beta-Sb2O4-type structure,
    Journal of Solid State Chemistry 116, 281 (1995)

Band structure with spin-orbit coupling