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Pu(H2Pd)3

Alexandria ALEX

Alex-ID: agm007692736 · Space group: R-3m (#166)

Basic Information

Formula
Pu(H2Pd)3
Alex-ID
agm007692736
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
96.92
ų
Cell a
4.8528
Å
Cell b
4.8447
Å
Cell c
5.5075
Å
α angle
89.99
°
β angle
115.88
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(H2Pd)3
Pu
1.00 · 10.0%
H
6.00 · 60.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.2349
eV/atom
Corrected total energy
-51.6978
eV
Raw total energy
-51.6978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
16.1686
Total magnetisation
5.5813
μB

Additional Information

Prototype ID

AB3C6_6_spg2

Decomposition

HPd PuH3

Computed at

2025-05-27 04:31:02

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: agm007692736).

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 agm007692736
data_agm007692736
_cell_length_a     4.85278
_cell_length_b     4.84469
_cell_length_c     5.50751
_cell_angle_alpha  89.99495
_cell_angle_beta   115.87720
_cell_angle_gamma  119.94926
_cell_volume       96.92382
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.66468 0.11255 0.21694 1.00000
  H2 H 0.66523 0.55258 0.21698 1.00000
  H3 H 0.89305 0.44692 0.78227 1.00000
  H4 H 0.33532 0.88745 0.78306 1.00000
  H5 H 0.33477 0.44742 0.78302 1.00000
  H6 H 0.10695 0.55308 0.21773 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.57823 0.78908 0.36686 1.00000
  Pd3 Pd 0.42177 0.21092 0.63314 1.00000
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