• Formula : CaTiO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.367
    b = 7.6438
    c = 5.4439
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 2.2046 eV
    Direct Gap = 2.205 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and properties of Ca Ti O3,
    Acta Crystallographica (1,1948-23,1967) 10, 219 (1957)

Band structure with spin-orbit coupling