• Formula : FeS2
  • Space Group : Pmnn (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.4431
    b = 5.4245
    c = 3.3871
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 40
  • Band gap = 0.8069 eV
    Direct Gap = 1.148 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 42415

Band structure with spin-orbit coupling