• Formula : Na2MgSn
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.0486
    b = 5.0486
    c = 10.095
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.024 eV
    Metallicity = 0.090
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, Crystal Structure, Chemical Bonding, and Physical Properties of the Ternary Na/Mg Stannide Na2MgSn,
    Inorganic Chemistry 51, 4810 (2012)

Band structure with spin-orbit coupling