• Formula : ZnS
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.814
    b = 3.814
    c = 12.46
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 72
  • Band gap = 2.1423 eV
    Direct Gap = 2.142 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Three new polymorphs of zinc sulfide,
    Science 107, 602 (1948)

Band structure with spin-orbit coupling