• Formula : CsBrF6
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.227
    b = 5.227
    c = 5.227
    α = 96.501
    β = 96.501
    γ = 96.501
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 58
  • Band gap = 4.0018 eV
    Direct Gap = 4.002 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 65712

Band structure with spin-orbit coupling