• Formula : Ba2YCu3O7
  • Space Group : Pmmm (47)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.8141
    b = 3.8812
    c = 11.6395
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.965
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5- 300)K by Neutron Powder Diffraction,
    Europhysics Letters 3, 1301 (1987)

Band structure with spin-orbit coupling