• Formula : Ba3Sb2O
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.4228
    b = 12.63
    c = 5.101
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 184
  • Band gap = 0.3331 eV
    Direct Gap = 0.455 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Barium antimonide oxide, Ba~3~Sb~2~O,
    Acta Crystallographica Section C 57, 503 (2001)

Band structure with spin-orbit coupling