• Formula : Na(CuO)2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.1826
    b = 2.9351
    c = 13.2085
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 172
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.797
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthese und Kristallstruktur eines gemischtvalenten Natrium-Oxycuprats (I, II): Na Cu2 O2,
    Journal of Alloys Compd. 189, 241 (1992)

Band structure with spin-orbit coupling