• Formula : Ti2FeS4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.953
    b = 3.437
    c = 11.948
    α = 90.0
    β = 90.1
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.484
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystallographic and magnetic properties of the Cd(OH)2 layer structure compound TiS2 containing extra iron Locality: synthetic,
    Journal of Solid State Chemistry 7, 25 (1973)

Band structure with spin-orbit coupling