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LaAl5H12

Alexandria ALEX

Alex-ID: agm006547769 · Space group: P1 (#1)

Basic Information

Formula
LaAl5H12
Alex-ID
agm006547769
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
205.90
ų
Cell a
6.0107
Å
Cell b
4.6874
Å
Cell c
8.2113
Å
α angle
97.48
°
β angle
109.54
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl5H12
La
1.00 · 5.6%
Al
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-0.1094
eV/atom
Corrected total energy
-64.5008
eV
Raw total energy
-64.5008
eV

Electronic Structure

Indirect band gap
0.6003
eV
Direct band gap
0.9098
eV
DOS at Fermi level
-0.0325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_243_spg1

Decomposition

AlH3 LaAlH6 Al

Computed at

2024-02-26 10:34:36

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: agm006547769).

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 agm006547769
data_agm006547769
_cell_length_a     6.01074
_cell_length_b     4.68735
_cell_length_c     8.21135
_cell_angle_alpha  97.47983
_cell_angle_beta   109.54408
_cell_angle_gamma  103.94238
_cell_volume       205.90206
_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 0.48515 0.02071 0.44816 1.00000
  Al1 Al 0.28658 0.71197 0.75454 1.00000
  Al2 Al 0.07940 0.40943 0.40110 1.00000
  Al3 Al 0.42468 0.30330 0.09885 1.00000
  Al4 Al 0.71734 0.69926 0.76178 1.00000
  Al5 Al 0.17779 0.72770 0.03870 1.00000
  H1 H 0.16531 0.79595 0.54159 1.00000
  H2 H 0.76265 0.33103 0.32189 1.00000
  H3 H 0.55359 0.35691 0.95571 1.00000
  H4 H 0.48972 0.68015 0.20460 1.00000
  H5 H 0.74248 0.36016 0.71718 1.00000
  H6 H 0.12335 0.64483 0.24577 1.00000
  H7 H 0.83580 0.89217 0.63883 1.00000
  H8 H 0.08878 0.07513 0.31826 1.00000
  H9 H 0.12593 0.34489 0.61740 1.00000
  H10 H 0.42086 0.51806 0.46744 1.00000
  H11 H 0.89377 0.79001 0.98197 1.00000
  H12 H 0.12681 0.33835 0.98623 1.00000
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