• Formula : K3SiTe3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.652
    b = 13.621
    c = 8.902
    α = 90.0
    β = 117.34
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 98
  • Band gap = 1.7652 eV
    Direct Gap = 2.013 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    K6 (Si2 Te6) - Synthese und struktur des ersten tellurodisilikats,
    Angewandte Chemie (German Edition) 89, 566 (1977)

Band structure with spin-orbit coupling