• Formula : Hg(BiS2)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.17
    b = 4.06
    c = 13.99
    α = 90.0
    β = 118.27
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 132
  • Band gap = 0.756 eV
    Direct Gap = 0.765 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    HgBi2S4: Crystal structure and relationship with the pavonite homologous series Locality: synthetic,
    Acta Crystallographica, Section B 36, 1300 (1980)

Band structure with spin-orbit coupling