• Formula : Sr2TaGaO6
  • Space Group : I4/m (87)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.57539
    b = 5.57539
    c = 7.8949
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 82
  • Band gap = 4.0011 eV
    Direct Gap = 4.001 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry,
    Acta Crystallographica Section B 62, 384 (2006)

Band structure with spin-orbit coupling