• Formula : ZnCl2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.443
    b = 7.693
    c = 6.125
    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 = 3.8314 eV
    Direct Gap = 3.832 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation and structure of anhydrous zinc chloride,
    Inorganic Chemistry 17, 1376 (1978)

Band structure with spin-orbit coupling