• Formula : NO2
  • Space Group : I2_13 (199)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.77
    b = 7.77
    c = 7.77
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 102
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.859
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur von festem N~2~ O~4~ bei der Temperatur von fluessiger Luft.,
    Zeitschrift fuer Physik 68, 184 (1931)

Band structure with spin-orbit coupling