• Formula : HgNCl3
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.19
    b = 4.19
    c = 7.94
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.149
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of N H4 Hg Cl3 _cod_database_code 1010013,
    Zeitschrift fur Kristallographie 100, 208 (1938)

Band structure with spin-orbit coupling