• Formula : SrZrO3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.1514
    b = 4.1514
    c = 4.1514
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 32
  • Band gap = 2.9809 eV
    Direct Gap = 2.981 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-temperature phase transitions in Sr Zr O3,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 59, 4023 (1999)

Band structure with spin-orbit coupling