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Li(AlH2)4

Alexandria ALEX

Alex-ID: agm007337404 · Space group: P-1 (#2)

Basic Information

Formula
Li(AlH2)4
Alex-ID
agm007337404
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.35
ų
Cell a
6.2289
Å
Cell b
4.8215
Å
Cell c
5.4072
Å
α angle
110.57
°
β angle
94.70
°
γ angle
117.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(AlH2)4
Li
1.00 · 7.7%
Al
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
0.0101
eV/atom
Corrected total energy
-42.6820
eV
Raw total energy
-42.6820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_193_spg12

Decomposition

Li3AlH6 AlH3 Al

Computed at

2024-02-08 07:01:16

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: agm007337404).

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 agm007337404
data_agm007337404
_cell_length_a     6.22891
_cell_length_b     4.82146
_cell_length_c     5.40724
_cell_angle_alpha  110.56791
_cell_angle_beta   94.70012
_cell_angle_gamma  117.20825
_cell_volume       129.35292
_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 0.00000 1.00000
  Al1 Al 0.29729 0.20135 0.93958 1.00000
  Al2 Al 0.70271 0.79865 0.06042 1.00000
  Al3 Al 0.71881 0.77510 0.54965 1.00000
  Al4 Al 0.28119 0.22490 0.45035 1.00000
  H1 H 0.89926 0.73903 0.29830 1.00000
  H2 H 0.29282 0.95444 0.61259 1.00000
  H3 H 0.29238 0.95149 0.12370 1.00000
  H4 H 0.88311 0.72026 0.81479 1.00000
  H5 H 0.11689 0.27974 0.18521 1.00000
  H6 H 0.70762 0.04851 0.87630 1.00000
  H7 H 0.70718 0.04556 0.38741 1.00000
  H8 H 0.10074 0.26097 0.70170 1.00000
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