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LiAlH3

Alexandria ALEX

Alex-ID: agm007446353 · Space group: Imma (#74)

Basic Information

Formula
LiAlH3
Alex-ID
agm007446353
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
85.49
ų
Cell a
4.8320
Å
Cell b
4.8320
Å
Cell c
5.2252
Å
α angle
57.58
°
β angle
57.58
°
γ angle
80.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlH3
Li
2.00 · 20.0%
Al
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2151
eV/atom
Formation energy
-0.0555
eV/atom
Corrected total energy
-31.3121
eV
Raw total energy
-31.3121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3104
eV
DOS at Fermi level
1.0808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5174_spg74

Decomposition

Li3AlH6 AlH3 Al

Computed at

2024-08-07 19:22:58.068705

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007446353).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007446353
data_agm007446353
_cell_length_a     4.83196
_cell_length_b     4.83196
_cell_length_c     5.22519
_cell_angle_alpha  57.58302
_cell_angle_beta   57.58302
_cell_angle_gamma  80.92131
_cell_volume       85.48784
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.25333 0.25333 0.57047 1.00000
  Li2 Li 0.74667 0.74667 0.42953 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  H1 H 0.75070 0.75070 0.79496 1.00000
  H2 H 0.18292 0.81708 0.00000 1.00000
  H3 H 0.24930 0.24930 0.20504 1.00000
  H4 H 0.68406 0.31594 0.50000 1.00000
  H5 H 0.81708 0.18292 0.00000 1.00000
  H6 H 0.31594 0.68406 0.50000 1.00000
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