• Formula : SrZrO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.791
    b = 5.8108
    c = 8.1964
    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 = 3.1899 eV
    Direct Gap = 3.190 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sr Zr O3 powders obtained by chemical method: synthesis, characterization and optical absorption behaviour,
    Solid State Sciences 9, 1020 (2007)

Band structure with spin-orbit coupling