• Formula : SiNi
  • Space Group : P2_13 (198)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.49678
    b = 4.49678
    c = 4.49678
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.360
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi,
    Journal of Applied Crystallography 46, 14 (2013)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes