• Formula : Ca(SiNi)2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.987
    b = 3.987
    c = 9.672
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.695
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Electron density of Ca Ni2 Si2 studied using synchrotron X-ray diffraction and first-principles calculations,
    Journal of Physics: Condensed Matter 12, 2667 (2000)

Band structure with spin-orbit coupling