• Formula : Sr2Ta2O7
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 3.94
    b = 27.15
    c = 5.692
    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 = 3.1509 eV
    Direct Gap = 3.166 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Compounds with perovskite-type slabs. IV. Ferroelectric phase transitions in Sr2 (Ta(1-X) Nbx)2 O7 (X ca. 0.12) and Sr2 Ta2 O7,
    Acta Crystallographica B (24,1968-38,1982) 37, 26 (1981)

Band structure with spin-orbit coupling