• Formula : HgI2
  • Space Group : P4_2/nmc (137)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.359
    b = 4.359
    c = 12.319
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 52
  • Band gap = 0.8955 eV
    Direct Gap = 0.896 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 60 K, powder neutron data,
    Acta Crystallographica, Section B 63, 828 (2007)

Band structure with spin-orbit coupling