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Li2AlH5

Alexandria ALEX

Alex-ID: agm097153085 · Space group: C2/c (#15)

Basic Information

Formula
Li2AlH5
Alex-ID
agm097153085
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
136.04
ų
Cell a
5.3449
Å
Cell b
5.3449
Å
Cell c
6.5442
Å
α angle
69.39
°
β angle
110.61
°
γ angle
127.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AlH5
Li
4.00 · 25.0%
Al
2.00 · 12.5%
H
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.3161
eV/atom
Corrected total energy
-52.6007
eV
Raw total energy
-52.6007
eV

Electronic Structure

Indirect band gap
3.6353
eV
Direct band gap
4.2490
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_5_spg15

Decomposition

Li3AlH6 AlH3

Computed at

2025-05-26 23:43:23

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: agm097153085).

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 agm097153085
data_agm097153085
_cell_length_a     5.34488
_cell_length_b     5.34488
_cell_length_c     6.54422
_cell_angle_alpha  69.38607
_cell_angle_beta   110.61393
_cell_angle_gamma  127.71977
_cell_volume       136.03563
_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 0.61939 0.34509 0.23598 1.00000
  Li2 Li 0.38061 0.65491 0.76402 1.00000
  Li3 Li 0.34509 0.61939 0.26402 1.00000
  Li4 Li 0.65491 0.38061 0.73598 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  H1 H 0.68567 0.03585 0.86125 1.00000
  H2 H 0.31433 0.96415 0.13875 1.00000
  H3 H 0.03585 0.68567 0.63875 1.00000
  H4 H 0.96415 0.31433 0.36125 1.00000
  H5 H 0.60651 0.75945 0.54349 1.00000
  H6 H 0.39349 0.24055 0.45651 1.00000
  H7 H 0.75945 0.60651 0.95651 1.00000
  H8 H 0.24055 0.39349 0.04349 1.00000
  H9 H 0.83654 0.83654 0.25000 1.00000
  H10 H 0.16346 0.16346 0.75000 1.00000
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