• Formula : NbBiO4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.611
    b = 5.536
    c = 7.919
    α = 89.88
    β = 77.43
    γ = 87.15
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 208
  • Band gap = 2.4687 eV
    Direct Gap = 2.469 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of triclinic beta-Bi Nb O4,
    Journal of Solid State Chemistry 8, 159 (1973)

Band structure with spin-orbit coupling