• Formula : HgI2
  • Space Group : P4_2/nmc (137)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.7863
    b = 8.7863
    c = 12.334
    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 = 1.0894 eV
    Direct Gap = 1.089 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of orange HgI~2~. I. Polytypic layer structure,
    Acta Crystallographica Section B 58, 903 (2002)

Band structure with spin-orbit coupling