• Formula : Sr2Nb2O7
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 3.933
    b = 26.726
    c = 5.683
    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 = 2.8766 eV
    Direct Gap = 3.077 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Sr2 Nb2 O78, a compound with perovskite-type slabs,
    Acta Crystallographica B (24,1968-38,1982) 31, 1912 (1975)

Band structure with spin-orbit coupling