• Formula : Sr3Ti2O7
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.899
    b = 3.899
    c = 20.39999
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.0934 eV
    Direct Gap = 2.339 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Struktura krystaliczna tytanianow strontu alpha-(Sr O)2 (Ti O) and (Sr O)3 (Ti O2)2,
    Roczniki Chemii 33, 239 (1959)

Band structure with spin-orbit coupling