• Formula : TaNO
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.968
    b = 5.037
    c = 5.185
    α = 90.0
    β = 99.56
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 1.9538 eV
    Direct Gap = 2.162 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung der Oxidnitride V O N, Nb O N und Ta O N. Die Kristallstruktur von Nb O N und Ta O N,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 429, 261 (1977)

Band structure with spin-orbit coupling