• Formula : Hg3(SCl)2
  • Space Group : I2_13 (199)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.949
    b = 8.949
    c = 8.949
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 124
  • Band gap = 2.0084 eV
    Direct Gap = 2.031 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Confirmation and refinement of the structure of Hg3S2Cl2 Locality: synthetic,
    Acta Crystallographica, Section B 24, 156 (1968)

Band structure with spin-orbit coupling