• Formula : Ta3N5
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.8862
    b = 10.2118
    c = 10.2624
    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 = 1.2557 eV
    Direct Gap = 1.519 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of Ta~3~N~5~ at 16 K by time-of-flight neutron diffraction,
    Acta Crystallographica C (39,1983-) 47, 2291 (1991)

Band structure with spin-orbit coupling