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LaAl2H3

Alexandria ALEX

Alex-ID: agm006458451 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
LaAl2H3
Alex-ID
agm006458451
Elements
3
Sites
24
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
332.83
ų
Cell a
11.5520
Å
Cell b
4.6065
Å
Cell c
6.2594
Å
α angle
87.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl2H3
La
4.00 · 16.7%
Al
8.00 · 33.3%
H
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.2742
eV/atom
Corrected total energy
-95.1328
eV
Raw total energy
-95.1328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
6.0253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5838_spg14

Decomposition

LaH3 Al

Computed at

2024-03-03 22:43:10.896331

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: agm006458451).

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 agm006458451
data_agm006458451
_cell_length_a     11.55204
_cell_length_b     4.60655
_cell_length_c     6.25938
_cell_angle_alpha  87.73332
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.83268
_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
  La1 La 0.88695 0.23162 0.65510 1.00000
  La2 La 0.61305 0.23162 0.15510 1.00000
  La3 La 0.38695 0.76838 0.84490 1.00000
  La4 La 0.11305 0.76838 0.34490 1.00000
  Al1 Al 0.23648 0.28672 0.62405 1.00000
  Al2 Al 0.26352 0.28672 0.12405 1.00000
  Al3 Al 0.58914 0.39600 0.63194 1.00000
  Al4 Al 0.91086 0.39600 0.13194 1.00000
  Al5 Al 0.08914 0.60400 0.86806 1.00000
  Al6 Al 0.41086 0.60400 0.36806 1.00000
  Al7 Al 0.73648 0.71328 0.87595 1.00000
  Al8 Al 0.76352 0.71328 0.37595 1.00000
  H1 H 0.49644 0.25101 0.83963 1.00000
  H2 H 0.00356 0.25101 0.33963 1.00000
  H3 H 0.11189 0.92502 0.98679 1.00000
  H4 H 0.38811 0.92502 0.48679 1.00000
  H5 H 0.70788 0.08382 0.83345 1.00000
  H6 H 0.79212 0.08382 0.33345 1.00000
  H7 H 0.20788 0.91618 0.66655 1.00000
  H8 H 0.29212 0.91618 0.16655 1.00000
  H9 H 0.61189 0.07498 0.51321 1.00000
  H10 H 0.88811 0.07498 0.01321 1.00000
  H11 H 0.99644 0.74899 0.66037 1.00000
  H12 H 0.50356 0.74899 0.16037 1.00000
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