• Formula : TiAl2
  • Space Group : Cmmm (65)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.0944
    b = 3.9591
    c = 4.0315
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 36
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.449
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phases and phase relations in the partial system Ti Al3 - Ti Al,
    Zeitschrift fuer Metallkunde 81, 389 (1990)

Band structure with spin-orbit coupling