• Formula : FeS
  • Space Group : P-62c (190)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.999
    b = 5.999
    c = 11.71
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 168
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.589
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure and high-temperature polymorphism of iron sulfides (FeS) Sample: T = 393 K, P = 0.0001 GPa,
    Acta Crystallographica, Section B 38, 1877 (1982)

Band structure with spin-orbit coupling