• Formula : LiAlH4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.845
    b = 7.826
    c = 7.917
    α = 90.0
    β = 112.5
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 40
  • Band gap = 5.1658 eV
    Direct Gap = 5.345 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 22247

Band structure with spin-orbit coupling