• Formula : MgNiGe
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.47418
    b = 4.07161
    c = 6.94261
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.032 eV
    Metallicity = 0.572
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    From One to Three Dimensions: Corrugated\\infty1 [NiGe] Ribbons as a Building Block in Alkaline Earth Metal Ae/Ni/Ge Phases with Crystal Structure and Chemical Bonding in AeNiGe (Ae = Mg, Sr, Ba),
    Inorganic Chemistry 52, 6905 (2013)

Band structure with spin-orbit coupling