• Formula : Al2ZnS4
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.005
    b = 10.005
    c = 10.005
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 84
  • Band gap = 2.1345 eV
    Direct Gap = 2.135 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Zn Al2 S4,
    Acta Crystallographica (1,1948-23,1967) 23, 142 (1967)

Band structure with spin-orbit coupling