• Formula : Ba2YBiO6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.5681
    b = 8.5681
    c = 8.5681
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 82
  • Band gap = 2.1129 eV
    Direct Gap = 2.178 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Eine Anmerkung ueber geordnete Perowskite mit Bi5+: Ba2 Bi M O6 (M = Y, Dy),
    Journal of the Less-Common Metals 161, L15 (1990)

Band structure with spin-orbit coupling