• Formula : KTeP2
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.9458
    b = 6.5551
    c = 9.955
    α = 90.0
    β = 90.42
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 100
  • Band gap = 1.0863 eV
    Direct Gap = 1.302 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Tellurophosphate K4P8Te4: Phase-Change Properties, Exfoliation, Photoluminescence in Solution and Nanospheres,
    Journal of the American Chemical Society 131, 16303 (2009)

Band structure with spin-orbit coupling