• Formula : Cs2HgI4
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 11.3
    b = 7.94
    c = 8.46
    α = 90.0
    β = 90.0
    γ = 110.45
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 116
  • Band gap = 1.8375 eV
    Direct Gap = 1.838 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Cs2 Hg I4,
    Kristallografiya 17, 942 (1971)

Band structure with spin-orbit coupling