• Formula : CaMgSi
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.4752
    b = 4.4272
    c = 8.3149
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.072
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Metal to Semimetal Transition in CaMgSi Crystals Grown from Mg−Al Flux,
    Chemistry of Materials 22, 1846 (2010)

Band structure with spin-orbit coupling