• Formula : LiC
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.652
    b = 4.8312
    c = 5.4344
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 14
  • Band gap = 3.5408 eV
    Direct Gap = 3.819 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural phase transition in Li2 C2,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 625, 1599 (1999)

Band structure with spin-orbit coupling