• Formula : Ti7Al2O15
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 17.674
    b = 2.9737
    c = 9.358
    α = 90.0
    β = 98.66
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.655
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Titane a valence mixte, un nouvel oxyde ternaire: Al2 Ti7 O15,
    Journal of Solid State Chemistry 76, 167 (1988)

Band structure with spin-orbit coupling