• Formula : NbO3
  • Space Group : Im3 (204)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.645
    b = 7.645
    c = 7.645
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.701
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    H Nb O3, structure and NMR study _cod_database_code 1000189,
    Solid State Ionics 9, 1011 (1983)

Band structure with spin-orbit coupling