• Formula : KLi6BiO6
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.428
    b = 5.428
    c = 5.428
    α = 101.49
    β = 101.49
    γ = 101.49
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 78
  • Band gap = 2.0022 eV
    Direct Gap = 2.002 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 72840

Band structure with spin-orbit coupling