• Formula : TaNO
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.31
    b = 7.31
    c = 4.04
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.720
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The production of monocrystals and the structure of Ta O N,
    Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy 5, 45 (1969)

Band structure with spin-orbit coupling