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LaAl5H8

Alexandria ALEX

Alex-ID: agm007344584 · Space group: P1 (#1)

Basic Information

Formula
LaAl5H8
Alex-ID
agm007344584
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.32
ų
Cell a
4.6231
Å
Cell b
6.3382
Å
Cell c
6.3123
Å
α angle
111.25
°
β angle
78.60
°
γ angle
110.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl5H8
La
1.00 · 7.1%
Al
5.00 · 35.7%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
-0.0753
eV/atom
Corrected total energy
-50.6268
eV
Raw total energy
-50.6268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3840
eV
DOS at Fermi level
1.5610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_385_spg1

Decomposition

AlH3 LaAlH6 Al

Computed at

2024-02-08 04:35:33

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: agm007344584).

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 agm007344584
data_agm007344584
_cell_length_a     4.62312
_cell_length_b     6.33825
_cell_length_c     6.31230
_cell_angle_alpha  111.25269
_cell_angle_beta   78.60435
_cell_angle_gamma  110.10442
_cell_volume       161.31881
_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 0.23991 0.06964 0.60596 1.00000
  Al1 Al 0.74207 0.81118 0.21517 1.00000
  Al2 Al 0.49385 0.68826 0.75808 1.00000
  Al3 Al 0.15116 0.51079 0.08126 1.00000
  Al4 Al 0.85682 0.44155 0.48454 1.00000
  Al5 Al 0.54329 0.11194 0.09328 1.00000
  H1 H 0.40890 0.25122 0.97200 1.00000
  H2 H 0.12481 0.01406 0.23009 1.00000
  H3 H 0.17187 0.68773 0.64178 1.00000
  H4 H 0.81473 0.22640 0.60480 1.00000
  H5 H 0.17275 0.39794 0.29626 1.00000
  H6 H 0.92223 0.22941 0.94515 1.00000
  H7 H 0.87653 0.61589 0.98371 1.00000
  H8 H 0.98107 0.69401 0.33792 1.00000
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