• Formula : Ba2YCu3O8
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.86
    b = 3.8812
    c = 11.813
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.979
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Electron density study of YBa~2~Cu~3~O~6+{\d~},
    Acta Crystallographica Section B 48, 393 (1992)

Band structure with spin-orbit coupling