• Formula : In2S3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.561
    b = 6.561
    c = 17.57
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 88
  • Band gap = 0.5499 eV
    Direct Gap = 0.778 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    epsilon-In2 S3, eine Hochdruckmodifikation mit Korundstruktur,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 33, 463 (1978)

Band structure with spin-orbit coupling