• Formula : Hg2PCl2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.643
    b = 7.957
    c = 8.539
    α = 90.0
    β = 115.23
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 86
  • Band gap = 1.5841 eV
    Direct Gap = 2.163 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 50594

Band structure with spin-orbit coupling