• Formula : KBS2
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 15.52
    b = 15.52
    c = 8.424
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 2.6619 eV
    Direct Gap = 2.662 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, crystal structures and properties of M3 B3 S6 (M=Na,K,Rb) and Li Sr B3 S6,
    Phosphorus, Sulfur, Silicon and Related Elements 65, 1 (1992)

Band structure with spin-orbit coupling