• Formula : ZrO2
  • Space Group : P4_2/nmc (137)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.288176
    b = 7.288176
    c = 5.301426
    α = 90.0
    β = 90.0
    γ = 89.999992
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 3.9588 eV
    Direct Gap = 4.029 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 164736

Band structure with spin-orbit coupling