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PuPd4Au

Alexandria ALEX

Alex-ID: agm005752959 · Space group: Fddd (#70)

Basic Information

Formula
PuPd4Au
Alex-ID
agm005752959
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
255.01
ų
Cell a
10.0122
Å
Cell b
5.4499
Å
Cell c
5.4499
Å
α angle
63.52
°
β angle
81.33
°
γ angle
98.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPd4Au
Pu
2.00 · 16.7%
Pd
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3685
eV/atom
Formation energy
-0.0407
eV/atom
Corrected total energy
-77.2498
eV
Raw total energy
-77.2498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
36.6204
Total magnetisation
9.7359
μB

Additional Information

Prototype ID

ABC4_3427_spg70

Decomposition

PuPd6Au PuPd6Au5 PuPd3

Computed at

2023-07-31 01:02:05.432043

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: agm005752959).

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 agm005752959
data_agm005752959
_cell_length_a     10.01222
_cell_length_b     5.44991
_cell_length_c     5.44990
_cell_angle_alpha  63.51672
_cell_angle_beta   81.32699
_cell_angle_gamma  98.67302
_cell_volume       255.01455
_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 0.50000 0.75000 0.75000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.24766 0.37272 0.87901 1.00000
  Pd2 Pd 0.75234 0.87334 0.87494 1.00000
  Pd3 Pd 0.25234 0.37506 0.37666 1.00000
  Pd4 Pd 0.25234 0.87728 0.37099 1.00000
  Pd5 Pd 0.74766 0.37099 0.87728 1.00000
  Pd6 Pd 0.24766 0.87494 0.87334 1.00000
  Pd7 Pd 0.74766 0.37666 0.37506 1.00000
  Pd8 Pd 0.75234 0.87901 0.37272 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.25000 0.25000 1.00000
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