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LiAlH4

Alexandria ALEX

Alex-ID: agm099328634 · Space group: P-1 (#2)

Basic Information

Formula
LiAlH4
Alex-ID
agm099328634
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.05
ų
Cell a
3.5491
Å
Cell b
5.1961
Å
Cell c
6.4860
Å
α angle
103.39
°
β angle
91.48
°
γ angle
81.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlH4
Li
2.00 · 16.7%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.2269
eV/atom
Corrected total energy
-39.9596
eV
Raw total energy
-39.9596
eV

Electronic Structure

Indirect band gap
3.2398
eV
Direct band gap
3.6923
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_85_spg15

Decomposition

Li3AlH6 AlH3

Computed at

2025-05-26 22:36:18

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: agm099328634).

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 agm099328634
data_agm099328634
_cell_length_a     3.54907
_cell_length_b     5.19613
_cell_length_c     6.48604
_cell_angle_alpha  103.39199
_cell_angle_beta   91.48488
_cell_angle_gamma  81.41338
_cell_volume       115.05066
_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 0.25472 0.30571 0.32023 1.00000
  Li2 Li 0.91273 0.77806 0.67987 1.00000
  Al1 Al 0.85626 0.85307 0.20926 1.00000
  Al2 Al 0.31017 0.23024 0.79068 1.00000
  H1 H 0.90702 0.64981 0.37122 1.00000
  H2 H 0.25935 0.43352 0.62883 1.00000
  H3 H 0.37921 0.90935 0.66898 1.00000
  H4 H 0.78775 0.17397 0.33096 1.00000
  H5 H 0.81661 0.20554 0.78184 1.00000
  H6 H 0.85663 0.75191 0.95431 1.00000
  H7 H 0.34993 0.87761 0.21814 1.00000
  H8 H 0.30962 0.33121 0.04568 1.00000
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