• Formula : Li2Ca
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.268
    b = 6.268
    c = 10.219
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • 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:

    A covalent view of chemical bonding in Laves phases Ca Lix Al2-x,
    Journal of Alloys Compd. 197, 109 (1993)

Band structure with spin-orbit coupling