• Formula : Ga2FeS4
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.654
    b = 3.654
    c = 12.056
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 58
  • Band gap = 0.2722 eV
    Direct Gap = 0.428 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline du polytype Fe Ga2 S4 alpha LT,
    Materials Research Bulletin 15, 861 (1980)

Band structure with spin-orbit coupling