• Formula : Na3BiO4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.871
    b = 6.696
    c = 5.659
    α = 90.0
    β = 109.8
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 132
  • Band gap = 1.329 eV
    Direct Gap = 1.347 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis von Na3 Bi O4 und Na3 Sb O4,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 393, 136 (1972)

Band structure with spin-orbit coupling