• Formula : BaBiO3
  • Space Group : Pba2 (32)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.127
    b = 12.016
    c = 4.378
    α = 90.0
    β = 90.0
    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 = 0.079 eV
    Metallicity = 0.415
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Prediction of ferroelectricity in recent Inorganic Crystal Structure Database entries under space group <i>Pba</i>2,
    Acta Crystallographica Section B 52, 806 (1996)

Band structure with spin-orbit coupling