• Formula : Hg3Bi2(SCl4)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.945
    b = 7.3875
    c = 9.2658
    α = 90.0
    β = 116.64
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 134
  • Band gap = 2.5966 eV
    Direct Gap = 2.597 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 237618

Band structure with spin-orbit coupling