• Formula : TaGa3
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.796
    b = 3.796
    c = 8.704
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 52
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.165
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of alloys of the system Ta-Ga obtained at high pressure,
    Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy 15, 1210 (1979)

Band structure with spin-orbit coupling