• Formula : FeS2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.4446
    b = 5.4246
    c = 3.3864
    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 = 0.8098 eV
    Direct Gap = 1.147 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, Czech Republic Locality: synthetic Sample: As-free marcasite,
    International Journal of Coal Geology 71, 115 (2007)

Band structure with spin-orbit coupling