• Formula : TaNi3
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.1
    b = 4.24
    c = 4.52
    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 = 0.815
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Ni3 Nb and Ni3 Ta compounds,
    Zhurnal Neorganicheskoi Khimii 3, 1626 (1958)

Band structure with spin-orbit coupling