• Formula : Ba2Y(CuO2)3
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.865
    b = 3.865
    c = 11.852
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.961
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the structure of non-superconducting YBa~2~Cu~3~O(6+ $-epsilon),
    Zeitschrift fuer Physik, B (1984-) 69, 53 (1987)

Band structure with spin-orbit coupling