• Formula : BaTi2O5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.41
    b = 3.93
    c = 16.892
    α = 90.0
    β = 103.03
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.420
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of barium dititanate, Ba O (Ti O2)2,
    Acta Crystallographica (1,1948-23,1967) 9, 495 (1956)

Band structure with spin-orbit coupling