• Formula : Ba3NiO4
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.14
    b = 7.14
    c = 7.14
    α = 66.8
    β = 66.8
    γ = 66.8
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.082
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 30662

Band structure with spin-orbit coupling