• Formula : Y3TaO7
  • Space Group : C222_1 (20)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.4762
    b = 7.4237
    c = 7.4522
    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 = 2.5659 eV
    Direct Gap = 2.566 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Fluorite-related phases Ln3 M O7, Ln= rare earth, Y or Sc, M= Nb, Sb or Ta,
    Journal of Solid State Chemistry 27, 115 (1979)

Band structure with spin-orbit coupling