• Formula : Fe3S4
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.47
    b = 3.47
    c = 34.5
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.016 eV
    Metallicity = 0.515
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Smythite, a new iron sulfide, and associated pyrrhotite from Indiana,
    American Mineralogist 42, 309 (1957)

Band structure with spin-orbit coupling