• Formula : Li4TiO4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.9116
    b = 7.4328
    c = 6.1368
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 96
  • Band gap = 4.6086 eV
    Direct Gap = 4.673 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 75164

Band structure with spin-orbit coupling