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LiAlH2

Alexandria ALEX

Alex-ID: agm096065488 · Space group: R-3m (#166)

Basic Information

Formula
LiAlH2
Alex-ID
agm096065488
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.68
ų
Cell a
3.1939
Å
Cell b
3.1939
Å
Cell c
14.2277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlH2
Li
3.00 · 25.0%
Al
3.00 · 25.0%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3903
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-35.3144
eV
Raw total energy
-35.3144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7464
eV
DOS at Fermi level
2.1705
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC2_4037_spg160

Decomposition

Li3AlH6 Al

Computed at

2025-06-11 16:55:40

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: agm096065488).

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 agm096065488
data_agm096065488
_cell_length_a     3.19386
_cell_length_b     3.19386
_cell_length_c     14.22774
_cell_angle_alpha  89.99598
_cell_angle_beta   90.00403
_cell_angle_gamma  120.00335
_cell_volume       125.68475
_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 0.33225 0.33225 0.50000 1.00000
  Li2 Li 0.66803 0.00054 0.83342 1.00000
  Li3 Li 0.00054 0.66803 0.16658 1.00000
  Al1 Al 0.33582 0.33582 1.00000 1.00000
  Al2 Al 0.66508 0.99915 0.33321 1.00000
  Al3 Al 0.99915 0.66508 0.66679 1.00000
  H1 H 0.33163 0.33243 0.37741 1.00000
  H2 H 0.66590 0.99826 0.71085 1.00000
  H3 H 0.00253 0.66923 0.04403 1.00000
  H4 H 0.99826 0.66590 0.28915 1.00000
  H5 H 0.66923 0.00253 0.95597 1.00000
  H6 H 0.33243 0.33163 0.62259 1.00000
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