• Formula : K2Sn(AsS3)2
  • Space Group : P-3 (147)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.717
    b = 6.717
    c = 7.204
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 78
  • Band gap = 1.1045 eV
    Direct Gap = 1.369 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Controlling Lewis Basicity in Polythioarsenate Fluxes: Stabilization of KSnAsS5 and K2SnAs2S6. Extended Chains and Slabs Based on Pyramidal \b-[AsS4]3- and [AsS3]3- Units,
    Inorganic Chemistry 41, 3605 (2002)

Band structure with spin-orbit coupling