• Formula : KScS2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.8106
    b = 3.8106
    c = 21.719
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 32
  • Band gap = 1.7182 eV
    Direct Gap = 2.440 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure determination of KScS~2~, RbScS~2~ and KLnS~2~ (Ln = Nd, Sm, Tb, Dy, Ho, Er, Tm and Yb) and crystal--chemical discussion,
    Acta Crystallographica Section C 71, 623 (2015)

Band structure with spin-orbit coupling