• Formula : Ni(AgO)2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.9193
    b = 2.9193
    c = 24.031
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.014 eV
    Metallicity = 0.495
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and characterization of Ag2 Ni O2 showing an uncommon charge distribution,
    Angew. Chem. Int. ed. 41, 643 (2002)

Band structure with spin-orbit coupling