• Formula : TaNO
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.9862
    b = 3.8909
    c = 6.7254
    α = 90.0
    β = 107.413
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.3632 eV
    Direct Gap = 2.515 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    gamma-Ta O N: A metastable polymorph of tantalum oxynitride,
    Angewandte Chemie (Edition international) 46, 2931 (2007)

Band structure with spin-orbit coupling