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La(HPd3)2

Alexandria ALEX

Alex-ID: agm097780191 · Space group: P1 (#1)

Basic Information

Formula
La(HPd3)2
Alex-ID
agm097780191
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.40
ų
Cell a
4.9890
Å
Cell b
4.7611
Å
Cell c
5.8413
Å
α angle
90.12
°
β angle
93.93
°
γ angle
91.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(HPd3)2
La
1.00 · 11.1%
H
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.3510
eV/atom
Corrected total energy
-45.7232
eV
Raw total energy
-45.7232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1667_spg150

Decomposition

LaH7Pd5 LaPd5 HPd

Computed at

2025-04-06 23:32:25

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: agm097780191).

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 agm097780191
data_agm097780191
_cell_length_a     4.98900
_cell_length_b     4.76106
_cell_length_c     5.84133
_cell_angle_alpha  90.11698
_cell_angle_beta   93.92608
_cell_angle_gamma  91.09323
_cell_volume       138.39717
_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 0.32121 0.87025 0.64538 1.00000
  H1 H 0.73151 0.10623 0.16779 1.00000
  H2 H 0.18530 0.37119 0.48576 1.00000
  Pd1 Pd 0.51875 0.35656 0.95457 1.00000
  Pd2 Pd 0.54779 0.37209 0.43024 1.00000
  Pd3 Pd 0.83505 0.84952 0.97039 1.00000
  Pd4 Pd 0.34836 0.85573 0.16475 1.00000
  Pd5 Pd 0.98456 0.36344 0.72828 1.00000
  Pd6 Pd 0.02747 0.35499 0.20285 1.00000
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