• Formula : KBa4Bi3O
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.96
    b = 8.96
    c = 16.617
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 200
  • Band gap = 0.5807 eV
    Direct Gap = 0.663 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Potassium barium bismuth oxide,
    Acta Crystallographica Section C 56, e232 (2000)

Band structure with spin-orbit coupling