• Formula : Cs2Sn2Hg3S8
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.878
    b = 9.157
    c = 6.803
    α = 92.96
    β = 109.45
    γ = 107.81
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 130
  • Band gap = 1.743 eV
    Direct Gap = 1.786 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 85598

Band structure with spin-orbit coupling