• Formula : SiC(ClF)3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.644
    b = 9.383
    c = 6.227
    α = 90.0
    β = 92.72
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 100
  • Band gap = 6.2495 eV
    Direct Gap = 6.314 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 173735

Band structure with spin-orbit coupling