• Formula : AlH3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.4493
    b = 4.4493
    c = 11.8037
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 12
  • Band gap = 2.287 eV
    Direct Gap = 2.372 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of aluminium hydride,
    Inorganic Chemistry 8, 17 (1969)

Band structure with spin-orbit coupling