• Formula : Tl(TeMo)3
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.428
    b = 9.428
    c = 4.583
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 146
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.290
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New compounds with infinite chains of face-condensed octahedral Mo6 clusters: In Mo3 Se3, In Mo3 Te3, Tl Mo3 Se3 and Tl Mo3 Te3,
    Journal of the Less-Common Metals 71, 135 (1980)

Band structure with spin-orbit coupling