• Formula : LiO2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.992
    b = 4.877
    c = 2.961
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 30
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.990
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling