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Pu2Pd13

Alexandria ALEX

Alex-ID: agm003286341 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Pd13
Alex-ID
agm003286341
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
315.92
ų
Cell a
7.3732
Å
Cell b
7.3732
Å
Cell c
7.9466
Å
α angle
62.36
°
β angle
62.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Pd13
Pu
2.00 · 13.3%
Pd
13.00 · 86.7%

Energy & Stability

Energy above hull
0.4366
eV/atom
Formation energy
0.1051
eV/atom
Corrected total energy
-94.5935
eV
Raw total energy
-94.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.4471
Total magnetisation
8.5611
μB

Additional Information

Prototype ID

A2B13_20_spg166

Decomposition

PuPd8 PuPd3

Computed at

2022-01-14 16:34:04.238129

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: agm003286341).

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 agm003286341
data_agm003286341
_cell_length_a     7.37318
_cell_length_b     7.37318
_cell_length_c     7.94662
_cell_angle_alpha  62.35970
_cell_angle_beta   62.35970
_cell_angle_gamma  59.99999
_cell_volume       315.92099
_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 0.25960 0.25960 0.22119 1.00000
  Pu2 Pu 0.74040 0.74040 0.77881 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.48216 0.85530 0.18038 1.00000
  Pd3 Pd 0.48216 0.48216 0.18038 1.00000
  Pd4 Pd 0.85530 0.48216 0.18038 1.00000
  Pd5 Pd 0.14470 0.51784 0.81962 1.00000
  Pd6 Pd 0.51784 0.14470 0.81962 1.00000
  Pd7 Pd 0.51784 0.51784 0.81962 1.00000
  Pd8 Pd 0.26300 0.89281 0.58118 1.00000
  Pd9 Pd 0.26300 0.26300 0.58118 1.00000
  Pd10 Pd 0.89281 0.26300 0.58118 1.00000
  Pd11 Pd 0.10719 0.73700 0.41882 1.00000
  Pd12 Pd 0.73700 0.10719 0.41882 1.00000
  Pd13 Pd 0.73700 0.73700 0.41882 1.00000
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