• Formula : YMg2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.037
    b = 6.037
    c = 9.752
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.439
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thermodynamics of formation of yttrium-magnesium intermediate phase,
    Acta Metallurgica 13, 889 (1965)

Band structure with spin-orbit coupling