• Formula : AlH3
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.38062
    b = 7.35553
    c = 5.77509
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 36
  • Band gap = 3.0316 eV
    Direct Gap = 3.383 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Double-Bridge Bonding of Aluminium and Hydrogen in the Crystal Structure of \g-AlH3,
    Inorganic Chemistry 46, 1051 (2007)

Band structure with spin-orbit coupling