• Formula : InAgS2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.81
    b = 6.81
    c = 6.81
    α = 32.05
    β = 32.05
    γ = 32.05
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 36
  • Band gap = 0.5537 eV
    Direct Gap = 0.696 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Eine Hochdruckmodifikation des Ag In S2 mit alpha-Na Fe O2-Struktur,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 24, 1060 (1969)

Band structure with spin-orbit coupling