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PuAl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007451834 · Space group: P1 (#1)

Basic Information

Formula
PuAl(H4Pd)2
Alex-ID
agm007451834
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.32
ų
Cell a
4.5674
Å
Cell b
4.7391
Å
Cell c
6.2005
Å
α angle
93.93
°
β angle
106.06
°
γ angle
122.13
°

Composition

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

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
-0.1795
eV/atom
Corrected total energy
-56.5355
eV
Raw total energy
-56.5355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
10.4004
Total magnetisation
5.3593
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

AlPd2 PuH3 H2

Computed at

2025-06-11 21:34:50

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: agm007451834).

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 agm007451834
data_agm007451834
_cell_length_a     4.56743
_cell_length_b     4.73912
_cell_length_c     6.20054
_cell_angle_alpha  93.93143
_cell_angle_beta   106.05811
_cell_angle_gamma  122.12590
_cell_volume       105.32396
_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 0.99588 0.47023 0.51233 1.00000
  Al1 Al 0.87852 0.97917 0.93677 1.00000
  H1 H 0.42530 0.92263 0.36495 1.00000
  H2 H 0.31942 0.86609 0.96382 1.00000
  H3 H 0.59764 0.03636 0.67541 1.00000
  H4 H 0.93238 0.42830 0.09448 1.00000
  H5 H 0.61362 0.57606 0.70970 1.00000
  H6 H 0.42678 0.41528 0.37070 1.00000
  H7 H 0.03790 0.02262 0.62946 1.00000
  H8 H 0.88958 0.90712 0.22385 1.00000
  Pd1 Pd 0.47024 0.23156 0.85560 1.00000
  Pd2 Pd 0.41273 0.64458 0.16293 1.00000
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