• Formula : Li2ZrO3
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.427
    b = 9.025
    c = 5.427
    α = 90.0
    β = 112.75
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 56
  • Band gap = 3.6749 eV
    Direct Gap = 3.930 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 31941

Band structure with spin-orbit coupling