• Formula : CsLi2Cl3
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.4325
    b = 7.3735
    c = 6.8076
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 5.5413 eV
    Direct Gap = 5.542 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 423635

Band structure with spin-orbit coupling