• Formula : P2CS2(OF)2
  • Space Group : P2 (3)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.283
    b = 6.428
    c = 12.707
    α = 90.0
    β = 101.39
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 104
  • Band gap = 3.9644 eV
    Direct Gap = 4.085 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    9,9,10,10-Tetrafluoro-1,3,5,7-tetrathio-2,4,6,8-tetraaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1^3,7^]decane, P~4~O~4~(CF~2~)~2~S~4~: a cage structure related to P~4~O~6~,
    Acta Crystallographica Section C 49, 1810 (1993)

Band structure with spin-orbit coupling