• Formula : Tl2TeS3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.155
    b = 13.526
    c = 5.9648
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 200
  • Band gap = 1.0895 eV
    Direct Gap = 1.190 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, Structure, and Electronic and Physical Properties of Tl2TeS3, the First Characterized Thallium(I) Thiotellurate(IV),
    Chemistry of Materials 19, 221 (2007)

Band structure with spin-orbit coupling