• Formula : BaNiO2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.735
    b = 9.19
    c = 4.755
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.025 eV
    Metallicity = 0.027
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Beitraege zum System Ba O-Ni O,
    Journal of Solid State Chemistry 3, 349 (1971)

Band structure with spin-orbit coupling