• Formula : Li2NiO3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.8984
    b = 8.4496
    c = 4.9692
    α = 90.0
    β = 109.02
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 68
  • Band gap = 0.9465 eV
    Direct Gap = 1.169 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 153094

Band structure with spin-orbit coupling