• Formula : Cd(BH4)2
  • Space Group : P4_2nm (102)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.62948
    b = 5.62948
    c = 6.3285
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 52
  • Band gap = 3.7041 eV
    Direct Gap = 3.716 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 262600

Band structure with spin-orbit coupling