• Formula : HgSBr
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.23
    b = 4.27
    c = 8.72
    α = 90.0
    β = 91.33
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.690
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Rhodonides. The Crystal Structure of Mercury Halogen Rhodonides,
    Zhurnal Fizicheskoi Khimii 26, 586 (1952)

Band structure with spin-orbit coupling