• Formula : BaBiO3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.1741
    b = 6.12484
    c = 8.6522
    α = 90.0
    β = 90.2691
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 172
  • Band gap = 0.0 eV
    Direct Gap = 1.096 eV
    Metallicity = 0.032
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~,
    Acta Crystallographica Section B 62, 537 (2006)

Band structure with spin-orbit coupling