• Formula : CsLiCl2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.2122
    b = 13.5414
    c = 9.6963
    α = 90.0
    β = 96.612
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 5.3881 eV
    Direct Gap = 5.388 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 423634

Band structure with spin-orbit coupling