• Formula : Ta3N5
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.893
    b = 10.264
    c = 10.264
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.497
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Tantal(V)nitrids Ta3 N5,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 402, 47 (1973)

Band structure with spin-orbit coupling