• Formula : Pb(NCl3)2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 10.14
    b = 10.14
    c = 10.14
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.548
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of ammonium hexachloroplumbate ((N H4)2 PbCl6) _cod_database_code 1010608,
    American Journal of Science 12, 503 (1926)

Band structure with spin-orbit coupling