• Formula : SF6
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 13.8028
    b = 8.1392
    c = 4.7494
    α = 90.0
    β = 95.586
    γ = 90.0
  • Number of atoms per primitive cell = 21
    Total number of electrons per primitive cell = 144
  • Band gap = 6.8724 eV
    Direct Gap = 6.886 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and thermal expansion of the low-temperature phase of S F6,
    Fizika Nizkikh Temperatur 26, 404 (2000)

Band structure with spin-orbit coupling