• Formula : Sr2YTaO6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.81216
    b = 5.85937
    c = 8.24479
    α = 90.0
    β = 90.1479
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 3.9094 eV
    Direct Gap = 3.944 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures of the ordered double perovskites Sr~2~YTaO~6~ and Sr~2~YNbO~6~,
    Acta Crystallographica Section B 61, 258 (2005)

Band structure with spin-orbit coupling