• Formula : CaTiO3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.795
    b = 3.795
    c = 3.795
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 40
  • Band gap = 2.033 eV
    Direct Gap = 2.432 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Perowskit und verwandter Verbindungen,
    Norsk Geologisk Tidsskrift 8, 201 (1925)

Band structure with spin-orbit coupling