• Formula : BaNi2(PO4)2
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.8112
    b = 4.8112
    c = 23.302
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.116
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    BaNi~2~(PO~4~)~2~,
    Acta Crystallographica Section C 55, 701 (1999)

Band structure with spin-orbit coupling