• Formula : KBi(PSe3)2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.9183
    b = 7.663
    c = 10.239
    α = 90.0
    β = 91.508
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 140
  • Band gap = 1.2488 eV
    Direct Gap = 1.327 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 90153

Band structure with spin-orbit coupling