• Formula : TaGaCo2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.923
    b = 5.923
    c = 5.923
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 60
  • Band gap = 0.0 eV
    Direct Gap = 0.058 eV
    Metallicity = 0.617
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New compounds of the Mn Cu2 Al and Mg Zn2 types containing aluminium and gallium,
    Kristallografiya 9, 737 (1964)

Band structure with spin-orbit coupling