• Formula : Li2ZrO3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.4089
    b = 9.0309
    c = 5.4144
    α = 90.0
    β = 112.498
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 56
  • Band gap = 3.12 eV
    Direct Gap = 3.329 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural and anisotropic thermal expansion correlation of Li2 Zr O3 at different temperatures,
    Journal of Applied Crystallography 35, 634 (2002)

Band structure with spin-orbit coupling