• Formula : TaN
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.048
    b = 3.048
    c = 4.918
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 36
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.538
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nouveaux nitrures de tantale. Nitrure et oxynitrures mixtes de tantale et de niobium,
    Revue Internationale des Hautes Temperatures et des Refractaires 6, 181 (1969)

Band structure with spin-orbit coupling