• Formula : LiBC2(O2F)2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.2623
    b = 11.4366
    c = 6.3002
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 3.7651 eV
    Direct Gap = 3.918 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 185384

Band structure with spin-orbit coupling