• Formula : HgI2
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.776
    b = 8.776
    c = 24.732
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 208
  • Band gap = 1.2969 eV
    Direct Gap = 1.297 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure and one-dimensional disorder of the orange modification of HgI2,
    Zeitschrift fur Kristallographie 128, 97 (1969)

Band structure with spin-orbit coupling