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Li2Al5H2

Alexandria ALEX

Alex-ID: agm007169731 · Space group: P-1 (#2)

Basic Information

Formula
Li2Al5H2
Alex-ID
agm007169731
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.60
ų
Cell a
4.1332
Å
Cell b
4.9862
Å
Cell c
6.4436
Å
α angle
99.02
°
β angle
87.52
°
γ angle
110.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Al5H2
Li
2.00 · 22.2%
Al
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.0385
eV/atom
Corrected total energy
-29.3817
eV
Raw total energy
-29.3817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_495_spg2

Decomposition

LiAl19 Li3AlH6 LiH

Computed at

2024-10-15 10:00:43.881528

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: agm007169731).

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 agm007169731
data_agm007169731
_cell_length_a     4.13325
_cell_length_b     4.98620
_cell_length_c     6.44360
_cell_angle_alpha  99.02144
_cell_angle_beta   87.52488
_cell_angle_gamma  110.79119
_cell_volume       122.60271
_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 0.85278 0.70759 0.57170 1.00000
  Li2 Li 0.14722 0.29241 0.42830 1.00000
  Al1 Al 0.54589 0.11817 0.71263 1.00000
  Al2 Al 0.45411 0.88183 0.28737 1.00000
  Al3 Al 0.28916 0.57279 0.86879 1.00000
  Al4 Al 0.71084 0.42721 0.13121 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95090 0.41615 0.66776 1.00000
  H2 H 0.04910 0.58385 0.33224 1.00000
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