• Formula : KBi(PS3)2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 6.62
    b = 7.4058
    c = 9.9002
    α = 90.0
    β = 92.108
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 140
  • Band gap = 1.6544 eV
    Direct Gap = 1.819 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of potassium bismuth hexathiodiphosphate, KBiP~2~S~6~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 218, 151 (2003)

Band structure with spin-orbit coupling