• Formula : TiPbO3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.97
    b = 3.97
    c = 3.97
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 44
  • Band gap = 1.6718 eV
    Direct Gap = 1.692 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO3 Locality: synthetic Sample: T = 550 C,
    Acta Crystallographica, Section B 34, 1065 (1978)

Band structure with spin-orbit coupling