• Formula : NbBiO4
  • Space Group : Pnna (52)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.6827
    b = 11.717
    c = 4.9854
    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 = 2.8013 eV
    Direct Gap = 2.921 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural and spectroscopic studies of Bi Ta1-x Nbx O4,
    Journal of Solid State Chemistry 174, 310 (2003)

Band structure with spin-orbit coupling