• Formula : Si3CCl8
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.003
    b = 9.14
    c = 8.553
    α = 116.45
    β = 101.44
    γ = 95.86
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 4.5556 eV
    Direct Gap = 4.605 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 73125

Band structure with spin-orbit coupling