• Formula : ZrO2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.146
    b = 5.205
    c = 5.313
    α = 90.0
    β = 99.1
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • Band gap = 3.4213 eV
    Direct Gap = 3.421 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of zirconia by Rietveld refinement,
    Science in China 42, 80 (1999)

Band structure with spin-orbit coupling