• Formula : C3S7O
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.204
    b = 8.942
    c = 12.017
    α = 103.02
    β = 96.64
    γ = 90.47
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 120
  • Band gap = 1.8563 eV
    Direct Gap = 2.224 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 165374

Band structure with spin-orbit coupling