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LiAlH2

Alexandria ALEX

Alex-ID: agm005254596 · Space group: I4_1/amd (#141)

Basic Information

Formula
LiAlH2
Alex-ID
agm005254596
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
154.78
ų
Cell a
6.1282
Å
Cell b
6.1282
Å
Cell c
6.1282
Å
α angle
122.96
°
β angle
122.96
°
γ angle
84.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlH2
Li
4.00 · 25.0%
Al
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2348
eV/atom
Formation energy
-0.0636
eV/atom
Corrected total energy
-49.5737
eV
Raw total energy
-49.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1278
eV
DOS at Fermi level
1.4904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8710_spg141

Decomposition

Li3AlH6 Al

Computed at

2023-05-07 02:59:24.519136

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: agm005254596).

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 agm005254596
data_agm005254596
_cell_length_a     6.12822
_cell_length_b     6.12822
_cell_length_c     6.12822
_cell_angle_alpha  122.96492
_cell_angle_beta   122.96492
_cell_angle_gamma  84.93701
_cell_volume       154.78496
_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 0.87500 0.62500 0.75000 1.00000
  Li2 Li 0.87500 0.12500 0.25000 1.00000
  Li3 Li 0.87500 0.12500 0.75000 1.00000
  Li4 Li 0.37500 0.12500 0.25000 1.00000
  Al1 Al 0.37500 0.12500 0.75000 1.00000
  Al2 Al 0.37500 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.62500 0.75000 1.00000
  Al4 Al 0.87500 0.62500 0.25000 1.00000
  H1 H 0.50348 0.00346 0.00693 1.00000
  H2 H 0.99653 0.49655 0.99307 1.00000
  H3 H 0.24655 0.75348 0.00002 1.00000
  H4 H 0.24652 0.24654 0.49307 1.00000
  H5 H 0.75346 0.24653 0.99998 1.00000
  H6 H 0.75347 0.75345 0.50693 1.00000
  H7 H 0.50345 0.49652 0.49998 1.00000
  H8 H 0.99654 0.00347 0.50002 1.00000
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