• Formula : NbFeO4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.992
    b = 5.607
    c = 4.637
    α = 90.0
    β = 90.06
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 90
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.459
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Fe Nb O4. Untersuchungen an Einkristallen mit Wolframit-und Al Nb O4- Struktur,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 456, 99 (1979)

Band structure with spin-orbit coupling