• Formula : BaY2NiO5
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.761
    b = 5.7633
    c = 11.3167
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.438
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis von Ba Pt La2 O5 und Ba Ni Y2 O5,
    Journal of the Less-Common Metals 166, L7 (1990)

Band structure with spin-orbit coupling