• Formula : HgI
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.92
    b = 4.92
    c = 11.64
    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 = 1.0965 eV
    Direct Gap = 1.460 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal stuctures of mercuric and mercurous iodides _cod_database_code 1011075,
    Journal of the American Chemical Society 49, 2357 (1927)

Band structure with spin-orbit coupling