• Formula : NbCuO3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.488
    b = 8.44
    c = 6.763
    α = 90.0
    β = 90.93
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 168
  • Band gap = 1.2247 eV
    Direct Gap = 1.263 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cu Nb O3 -a Structure with Stepped Nb O3 Layers,
    Chemica Scripta 23, 157 (1984)

Band structure with spin-orbit coupling