• Formula : Be(H3C)2
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.13
    b = 11.53
    c = 4.18
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 36
  • Band gap = 4.8496 eV
    Direct Gap = 4.850 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of dimethylberyllium,
    Acta Cryst. 4, 348 (1951)

Band structure with spin-orbit coupling