• Formula : SbClF8
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.6
    b = 10.55
    c = 5.3
    α = 92.1
    β = 91.8
    γ = 91.5
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 3.0697 eV
    Direct Gap = 3.115 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Fluoride Crystal Structures. Part XIII. Difluorochlorine(III) Hexafluoroantimonate(V),
    Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971) 1970, 2697 (1970)

Band structure with spin-orbit coupling