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Pu(Pd3Au)2

Alexandria ALEX

Alex-ID: agm005667773 · Space group: C2/c (#15)

Basic Information

Formula
Pu(Pd3Au)2
Alex-ID
agm005667773
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
319.21
ų
Cell a
5.4208
Å
Cell b
7.7975
Å
Cell c
7.7975
Å
α angle
78.81
°
β angle
82.94
°
γ angle
82.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Pd3Au)2
Pu
2.00 · 11.1%
Pd
12.00 · 66.7%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.1425
eV/atom
Corrected total energy
-106.6527
eV
Raw total energy
-106.6527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
30.1834
Total magnetisation
9.1749
μB

Additional Information

Prototype ID

AB2C6_1438_spg15

Decomposition

PuPd6Au PuPd6Au5

Computed at

2023-07-09 05:19:19.729690

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: agm005667773).

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 agm005667773
data_agm005667773
_cell_length_a     5.42080
_cell_length_b     7.79755
_cell_length_c     7.79755
_cell_angle_alpha  78.81319
_cell_angle_beta   82.93863
_cell_angle_gamma  82.93864
_cell_volume       319.21296
_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 0.25000 0.10247 0.89753 1.00000
  Pu2 Pu 0.75000 0.89753 0.10247 1.00000
  Pd1 Pd 0.49350 0.64740 0.37541 1.00000
  Pd2 Pd 0.00650 0.62459 0.35260 1.00000
  Pd3 Pd 0.50650 0.35260 0.62459 1.00000
  Pd4 Pd 0.99350 0.37541 0.64740 1.00000
  Pd5 Pd 0.71901 0.91539 0.45028 1.00000
  Pd6 Pd 0.78099 0.54972 0.08461 1.00000
  Pd7 Pd 0.28099 0.08461 0.54972 1.00000
  Pd8 Pd 0.21901 0.45028 0.91539 1.00000
  Pd9 Pd 0.29813 0.73491 0.03518 1.00000
  Pd10 Pd 0.20187 0.96482 0.26509 1.00000
  Pd11 Pd 0.70187 0.26509 0.96482 1.00000
  Pd12 Pd 0.79813 0.03518 0.73491 1.00000
  Au1 Au 0.13720 0.74539 0.65524 1.00000
  Au2 Au 0.36280 0.34476 0.25461 1.00000
  Au3 Au 0.86280 0.25461 0.34476 1.00000
  Au4 Au 0.63720 0.65524 0.74539 1.00000
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