• Formula : CsLi2(HO)3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.519
    b = 5.271
    c = 6.401
    α = 90.0
    β = 107.02
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 72
  • Band gap = 4.6702 eV
    Direct Gap = 4.670 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 65150

Band structure with spin-orbit coupling