• Formula : Y2Ti2O7
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.0986
    b = 10.0986
    c = 10.0986
    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 = 3.0961 eV
    Direct Gap = 3.096 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-rays and neutrons Rietveld analysis of the solid solutions (1-x)A2Ti2O(7-x)MgTiO3 (A = Y or Eu),
    European Journal of Solid State and Inorganic Chemistry 34, 553 (1997)

Band structure with spin-orbit coupling