• Formula : Li5Cl3O
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.8528
    b = 6.8528
    c = 10.9324
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 84
  • Band gap = 3.9676 eV
    Direct Gap = 4.045 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 419852

Band structure with spin-orbit coupling