• Formula : Mg(AlC)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.377
    b = 3.377
    c = 5.817
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 24
  • Band gap = 1.602 eV
    Direct Gap = 2.609 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and structure of T2-Al2MgC2,
    European Journal of Solid State and Inorganic Chemistry 35, 91 (1998)

Band structure with spin-orbit coupling