• Formula : TaAl3
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.8412
    b = 3.8412
    c = 8.5402
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 22
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.180
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A New Look at Bonding in Trialuminides: Reinvestigation of TaAl3,
    Inorganic Chemistry 42, 8371 (2003)

Band structure with spin-orbit coupling