• Formula : Ca2Ta2O7
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.37
    b = 10.37
    c = 10.37
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 1.9414 eV
    Direct Gap = 1.941 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthese et identification de deux oxydes doubles de tantale et d'etain Sample: synthetic,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 240, 2340 (1955)

Band structure with spin-orbit coupling