• Formula : SNF
  • Space Group : P-42_1c (114)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.193
    b = 9.193
    c = 4.299
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 3.5409 eV
    Direct Gap = 3.846 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the structure of tetrathiazylfluoride, (N S F)4,
    Acta Crystallographica (1,1948-23,1967) 16, 152 (1963)

Band structure with spin-orbit coupling