• Formula : FeMo3S4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.502
    b = 6.466
    c = 6.481
    α = 95.94
    β = 97.37
    γ = 91.33
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.018 eV
    Metallicity = 0.308
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Triclinic Iron Trimolybdenum Tetrasulphide, Containing Fe Pairs,
    Acta Crystallographica B (24,1968-38,1982) 36, 685 (1980)

Band structure with spin-orbit coupling