• Formula : PS
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.771
    b = 9.047
    c = 8.746
    α = 90.0
    β = 102.67
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 88
  • Band gap = 1.9547 eV
    Direct Gap = 2.002 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Alpha-tetraphosphorous tetrasulphide,
    Acta Crystallographica B (24,1968-38,1982) 34, 1326 (1978)

Band structure with spin-orbit coupling