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Li2Al2H5

Alexandria ALEX

Alex-ID: agm007136537 · Space group: C2/c (#15)

Basic Information

Formula
Li2Al2H5
Alex-ID
agm007136537
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.46
ų
Cell a
6.9845
Å
Cell b
6.9845
Å
Cell c
6.2103
Å
α angle
95.01
°
β angle
95.01
°
γ angle
42.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Al2H5
Li
4.00 · 22.2%
Al
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
-0.0737
eV/atom
Corrected total energy
-56.3621
eV
Raw total energy
-56.3621
eV

Electronic Structure

Indirect band gap
0.5251
eV
Direct band gap
1.0466
eV
DOS at Fermi level
-0.0294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1426_spg15

Decomposition

Li3AlH6 AlH3 Al

Computed at

2024-01-27 17:53:26.469973

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: agm007136537).

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 agm007136537
data_agm007136537
_cell_length_a     6.98449
_cell_length_b     6.98449
_cell_length_c     6.21027
_cell_angle_alpha  95.00672
_cell_angle_beta   95.00672
_cell_angle_gamma  42.67802
_cell_volume       204.46366
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.13137 0.86863 0.25000 1.00000
  Li4 Li 0.86863 0.13137 0.75000 1.00000
  Al1 Al 0.33008 0.51339 0.86876 1.00000
  Al2 Al 0.66992 0.48661 0.13124 1.00000
  Al3 Al 0.51339 0.33008 0.36876 1.00000
  Al4 Al 0.48661 0.66992 0.63124 1.00000
  H1 H 0.37551 0.96840 0.70279 1.00000
  H2 H 0.03160 0.62449 0.79721 1.00000
  H3 H 0.96840 0.37551 0.20279 1.00000
  H4 H 0.62449 0.03160 0.29721 1.00000
  H5 H 0.16429 0.55660 0.32618 1.00000
  H6 H 0.83571 0.44340 0.67382 1.00000
  H7 H 0.55660 0.16429 0.82618 1.00000
  H8 H 0.44340 0.83571 0.17382 1.00000
  H9 H 0.00000 0.00000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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