• Formula : Nb2O2F3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.7048
    b = 5.161
    c = 12.2285
    α = 90.0
    β = 95.751
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 118
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.850
    Topological Z2 indices ν = (1;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nb2O2F3: A Reduced Niobium (III/IV) Oxyfluoride with a Complex Structural, Magnetic, and Electronic Phase Transition.,
    Journal of the American Chemical Society 137, 636 (2015)

Band structure with spin-orbit coupling