• Formula : NaTa3N5
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.995
    b = 10.197
    c = 10.331
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 146
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.705
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A new conducting ternary nitride : Nax Ta3 N5 (0<x<1.4),
    Journal of Solid State Chemistry 132, 394 (1997)

Band structure with spin-orbit coupling