• Formula : NiBiO3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.3852
    b = 5.6498
    c = 7.7078
    α = 91.9529
    β = 89.8097
    γ = 91.5411
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 172
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.141
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High pressure synthesis, crystal structure and physical properties of a new Ni(II) perovskite Bi Ni O3,
    Journal of Materials Chemistry 12, 3733 (2002)

Band structure with spin-orbit coupling