• Formula : BeH2
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.967
    b = 4.141
    c = 7.643
    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 = 5.4829 eV
    Direct Gap = 5.483 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 161367

Band structure with spin-orbit coupling