• Formula : LiBeH3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.5361
    b = 6.2993
    c = 4.4104
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 40
  • Band gap = 2.2964 eV
    Direct Gap = 2.395 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural phase stability stusdies on M Be H3 (M = Li, Na, K, Rb, Cs) from density functional calculations,
    Inorganic Chemistry 47, 508 (2008)

Band structure with spin-orbit coupling