• Formula : Ti3FeS6
  • Space Group : P-31c (163)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.937
    b = 5.937
    c = 11.466
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.335
    Topological Z2 indices ν = (1;000)
  • 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