• Formula : CaMg2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.2613
    b = 6.2613
    c = 10.1573
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 120
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.548
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Laves-Phase Structural Changes in the System CaAl2-xMgx,
    Inorganic Chemistry 42, 1467 (2003)

Band structure with spin-orbit coupling