• Formula : BaNiO3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.629
    b = 5.629
    c = 4.811
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 76
  • Band gap = 1.1864 eV
    Direct Gap = 1.283 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Ba Ni O3,
    Acta Crystallographica B (24,1968-38,1982) 32, 2464 (1976)

Band structure with spin-orbit coupling