• Formula : CaTi2O4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.727
    b = 9.976
    c = 3.136
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.095
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Determination de la Structure de Ti~2~ Ca O~4~ par la Methode Self- Consistante d'Approche Directe,
    Acta Crystallographica (1,1948-23,1967) 9, 121 (1956)

Band structure with spin-orbit coupling