• Formula : TaPt3
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.538
    b = 4.56
    c = 4.874
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 86
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.818
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the constitution diagram Ta-Pt between 50-100 at.% Pt,
    Transactions of the Metallurgical Society of Aime 233, 855 (1965)

Band structure with spin-orbit coupling