• Formula : SbCl3F2
  • Space Group : I4 (79)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 12.81
    b = 12.81
    c = 7.282
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 2.0855 eV
    Direct Gap = 2.122 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation of antimony(V) trichloride difluoride and its characterization by means of X-Ray crystallography, antimony-121 Moessbauer, and Raman spectroscopy,
    Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1977, 1469 (1977)

Band structure with spin-orbit coupling