• Formula : CsBeH3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.0969
    b = 5.9359
    c = 7.8451
    α = 90.0
    β = 107.97
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 32
  • Band gap = 3.2267 eV
    Direct Gap = 3.555 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