• Formula : CaZrO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.58305
    b = 8.00703
    c = 5.75904
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 3.4975 eV
    Direct Gap = 3.498 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phase equilibria, crystal structures and dielectric anomaly in the (Ba Zr O3) - (Ca Zr O3) system,
    Journal of Solid State Chemistry 175, 170 (2003)

Band structure with spin-orbit coupling