• Formula : Zn(InS2)2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.59
    b = 10.59
    c = 10.59
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 124
  • Band gap = 0.5331 eV
    Direct Gap = 0.729 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Eine Hochdruckphase des Zn In2 S4 mit Spinellstruktur,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 24, 811 (1969)

Band structure with spin-orbit coupling