• Formula : Na6S2ClO8F
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.15
    b = 10.15
    c = 10.15
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 128
  • Band gap = 4.6318 eV
    Direct Gap = 4.636 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of sulphohalite,
    Proceedings of the Japan Academy 10, 575 (1934)

Band structure with spin-orbit coupling