• Formula : Si(NiO2)2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.0876
    b = 8.0876
    c = 8.0876
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.582
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of temperature and heating duration Sample: Duration time: 8-11 h,
    Physics and Chemistry of Minerals 13, 227 (1986)

Band structure with spin-orbit coupling