• Formula : Cs2Hg3S4
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.2778
    b = 11.601
    c = 14.431
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 156
  • Band gap = 1.8841 eV
    Direct Gap = 1.884 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cs2Hg3S4: A Low-Dimensional Direct Bandgap Semiconductor,
    Chemistry of Materials 27, 370 (2015)

Band structure with spin-orbit coupling