• Formula : Cs6Si2NiO8
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.8917
    b = 7.0432
    c = 8.0687
    α = 87.36
    β = 88.79
    γ = 70.08
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 120
  • Band gap = 1.1286 eV
    Direct Gap = 1.149 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of caesium \m-oxonickel(II)bissilicate, Cs~6~ [NiSi~2~O~8~],
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 216, 17 (2001)

Band structure with spin-orbit coupling