• Formula : HgCl
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.47
    b = 4.47
    c = 10.89
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 38
  • Band gap = 1.4848 eV
    Direct Gap = 2.394 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of the mercurous halides _cod_database_code 1011069,
    American Journal of Science 10, 15 (1925)

Band structure with spin-orbit coupling