• Formula : CaC2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.42
    b = 11.84
    c = 3.94
    α = 93.4
    β = 92.5
    γ = 89.9
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 36
  • Band gap = 2.4633 eV
    Direct Gap = 3.084 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 66663

Band structure with spin-orbit coupling