• Formula : HgCl2
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.963
    b = 12.735
    c = 4.325
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 0.078 eV
    Metallicity = 0.630
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die kristallstruktur des quecksilberchlorids HgCl2,
    Zeitschrift fur Kristallographie 89, 448 (1934)

Band structure with spin-orbit coupling