Navigation

HEAS Data Platform · Materials Science Database

LaAl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007158663 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LaAl(H4Pd)2
Alex-ID
agm007158663
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.43
ų
Cell a
4.6285
Å
Cell b
5.4473
Å
Cell c
4.6569
Å
α angle
92.99
°
β angle
87.78
°
γ angle
83.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl(H4Pd)2
La
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
-0.2614
eV/atom
Corrected total energy
-48.1129
eV
Raw total energy
-48.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2510
eV
DOS at Fermi level
0.4714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_369_spg2

Decomposition

LaH4Pd AlPd H2

Computed at

2024-01-28 11:41:12.370645

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: agm007158663).

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 agm007158663
data_agm007158663
_cell_length_a     4.62847
_cell_length_b     5.44725
_cell_length_c     4.65692
_cell_angle_alpha  92.99408
_cell_angle_beta   87.78194
_cell_angle_gamma  83.71693
_cell_volume       116.43086
_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 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50111 0.55883 0.39889 1.00000
  H2 H 0.76145 0.18918 0.23313 1.00000
  H3 H 0.49889 0.44117 0.60111 1.00000
  H4 H 0.19270 0.89220 0.31526 1.00000
  H5 H 0.80730 0.10780 0.68474 1.00000
  H6 H 0.15316 0.32213 0.99728 1.00000
  H7 H 0.84684 0.67787 0.00272 1.00000
  H8 H 0.23855 0.81082 0.76687 1.00000
  Pd1 Pd 0.48880 0.75619 0.09462 1.00000
  Pd2 Pd 0.51120 0.24381 0.90538 1.00000
Get direct link