• Formula : TaCuN2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.136
    b = 3.136
    c = 17.438
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 34
  • Band gap = 0.8763 eV
    Direct Gap = 1.447 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    CuTaN2, a copper (I)-tantalum (V)-nitride with delafossite structure,
    European Journal of Solid State and Inorganic Chemistry 28, 1055 (1991)

Band structure with spin-orbit coupling