• Formula : ZrPbO3
  • Space Group : C2mm (38)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.89
    b = 5.897
    c = 4.134
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 36
  • Band gap = 2.0123 eV
    Direct Gap = 2.012 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 39607

Band structure with spin-orbit coupling