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LaAl5H6

Alexandria ALEX

Alex-ID: agm007341813 · Space group: P-1 (#2)

Basic Information

Formula
LaAl5H6
Alex-ID
agm007341813
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.88
ų
Cell a
5.3201
Å
Cell b
5.2730
Å
Cell c
5.5548
Å
α angle
76.12
°
β angle
79.25
°
γ angle
76.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl5H6
La
1.00 · 8.3%
Al
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2282
eV/atom
Formation energy
-0.0684
eV/atom
Corrected total energy
-43.9148
eV
Raw total energy
-43.9148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1141
eV
DOS at Fermi level
2.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_412_spg2

Decomposition

LaAlH6 Al

Computed at

2024-02-09 03:05:20

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: agm007341813).

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 agm007341813
data_agm007341813
_cell_length_a     5.32015
_cell_length_b     5.27303
_cell_length_c     5.55476
_cell_angle_alpha  76.11668
_cell_angle_beta   79.24890
_cell_angle_gamma  76.88266
_cell_volume       145.88489
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.34092 0.73955 0.47983 1.00000
  Al2 Al 0.83860 0.69529 0.59894 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.16140 0.30471 0.40106 1.00000
  Al5 Al 0.65908 0.26045 0.52017 1.00000
  H1 H 0.58169 0.20229 0.87291 1.00000
  H2 H 0.32652 0.04855 0.63292 1.00000
  H3 H 0.21712 0.61526 0.83967 1.00000
  H4 H 0.78288 0.38474 0.16033 1.00000
  H5 H 0.67348 0.95145 0.36708 1.00000
  H6 H 0.41831 0.79771 0.12709 1.00000
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