• Formula : NaC
  • Space Group : I4_1/acd (142)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.778
    b = 6.778
    c = 12.74
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 3.5905 eV
    Direct Gap = 3.703 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Na2 C2 und K2 C2: Synthese, Kristallstruktur und spektroskopische Eigenschaften,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 625, 1440 (1999)

Band structure with spin-orbit coupling