• Formula : VBiO4
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.328
    b = 5.052
    c = 12.003
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 208
  • Band gap = 2.3177 eV
    Direct Gap = 2.414 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of pucherite, BiVO4,
    Zeitschrift fur Kristallographie 169, 289 (1969)

Band structure with spin-orbit coupling