• Formula : TiTeAs
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.573
    b = 5.2491
    c = 12.794
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 46
  • Band gap = 0.0 eV
    Direct Gap = 0.076 eV
    Metallicity = 0.094
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, Structure, Electrical Properties, and Band Structure Calculations of TiAsTe,
    Inorganic Chemistry 42, 3194 (2003)

Band structure with spin-orbit coupling