• Formula : Ti2CuS4
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.0059
    b = 10.0059
    c = 10.0059
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 118
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.936
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structure and Physical Properties of a New CuTi2S4 Modification in Comparison to the Thiospinel,
    Inorganic Chemistry 43, 6473 (2004)

Band structure with spin-orbit coupling