• Formula : NO2
  • Space Group : Im3 (204)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.7529
    b = 7.7529
    c = 7.7529
    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 = 2.8252 eV
    Direct Gap = 2.825 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide,
    Acta Crystallographica Section B 65, 647 (2009)

Band structure with spin-orbit coupling