• Formula : CaC2
  • Space Group : Pn-3m (224)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.73
    b = 5.73
    c = 5.73
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 1.7564 eV
    Direct Gap = 2.259 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Calciumcarbides.,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 64, 296 (1926)

Band structure with spin-orbit coupling