• Formula : TiCdO3
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.348
    b = 7.615
    c = 5.417
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 168
  • Band gap = 1.9899 eV
    Direct Gap = 1.990 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structure of Cadmium Titanate and Sodium Tantalate,
    Acta Crystallographica (1,1948-23,1967) 10, 213 (1957)

Band structure with spin-orbit coupling