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LaH6Pd

Alexandria ALEX

Alex-ID: agm006664623 · Space group: P-1 (#2)

Basic Information

Formula
LaH6Pd
Alex-ID
agm006664623
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
81.47
ų
Cell a
3.9112
Å
Cell b
3.8499
Å
Cell c
6.6053
Å
α angle
90.16
°
β angle
107.08
°
γ angle
119.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH6Pd
La
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
-0.2392
eV/atom
Corrected total energy
-31.4725
eV
Raw total energy
-31.4725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_25_spg2

Decomposition

LaH4Pd H2

Computed at

2025-05-28 03:05:02

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: agm006664623).

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 agm006664623
data_agm006664623
_cell_length_a     3.91122
_cell_length_b     3.84990
_cell_length_c     6.60533
_cell_angle_alpha  90.16104
_cell_angle_beta   107.08368
_cell_angle_gamma  119.46153
_cell_volume       81.47206
_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
  H1 H 0.11213 0.59540 0.05198 1.00000
  H2 H 0.18030 0.08931 0.27170 1.00000
  H3 H 0.81970 0.91069 0.72830 1.00000
  H4 H 0.88787 0.40460 0.94802 1.00000
  H5 H 0.40069 0.20081 0.59378 1.00000
  H6 H 0.59931 0.79919 0.40622 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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