• Formula : NbCuO3F
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.305
    b = 6.594
    c = 3.7662
    α = 87.39
    β = 85.19
    γ = 123.81
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 98
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.456
    Topological Z2 indices ν = (1;011)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 200533

Band structure with spin-orbit coupling