• Formula : ZrO2
  • Space Group : Pca2_1 (29)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.068
    b = 5.26
    c = 5.077
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • Band gap = 3.5103 eV
    Direct Gap = 3.622 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of orthorhombic zirconia in partially stabilized zirconia,
    Journal of the American Ceramic Society 72, 1757 (1989)

Band structure with spin-orbit coupling