• Formula : Be4B
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.369
    b = 3.369
    c = 7.05
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.827
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Struktur des Berylliumborids Be4 B,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 318, 304 (1962)

Band structure with spin-orbit coupling