• Formula : FeS
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.6735
    b = 3.6735
    c = 5.0328
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 28
  • Band gap = 0.0 eV
    Direct Gap = 0.026 eV
    Metallicity = 0.459
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and Rietveld crystal structure refinement of mackinawite, tetragonal FeS Locality: synthetic,
    Mineralogical Magazine 59, 677 (1995)

Band structure with spin-orbit coupling