• Formula : BaTi2O5
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 16.899
    b = 3.935
    c = 9.4105
    α = 90.0
    β = 103.103
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 2.2987 eV
    Direct Gap = 2.801 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A ferroelectric barium titanate, BaTi~2~O~5~,
    Acta Crystallographica Section C 59, i128 (2003)

Band structure with spin-orbit coupling