• Formula : ZrO2
  • Space Group : P4_2/nmc (137)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.612
    b = 3.612
    c = 5.212
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 32
  • Band gap = 3.4892 eV
    Direct Gap = 3.667 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of metastable tetragonal zirconia up to 1473 K,
    Journal of the American Ceramic Society 84, 1169 (2001)

Band structure with spin-orbit coupling