• Formula : Nb2O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.73
    b = 5.56
    c = 4.88
    α = 90.0
    β = 90.0
    γ = 105.05
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 2.7685 eV
    Direct Gap = 2.894 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von zeta-Nb2 O5,
    Naturwissenschaften 51, 633 (1964)

Band structure with spin-orbit coupling