• Formula : BiClF8
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.174
    b = 5.674
    c = 10.552
    α = 91.28
    β = 94.03
    γ = 92.2
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 156
  • Band gap = 2.8713 eV
    Direct Gap = 2.871 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 39555

Band structure with spin-orbit coupling