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PuPd4Au5

Alexandria ALEX

Alex-ID: agm006079342 · Space group: C2/m (#12)

Basic Information

Formula
PuPd4Au5
Alex-ID
agm006079342
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.41
ų
Cell a
4.7348
Å
Cell b
5.8106
Å
Cell c
7.0928
Å
α angle
102.01
°
β angle
109.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPd4Au5
Pu
1.00 · 10.0%
Pd
4.00 · 40.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.2216
eV/atom
Corrected total energy
-53.7057
eV
Raw total energy
-53.7057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.9027
Total magnetisation
5.1119
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

PdAu2 PuPd6Au5 PuPdAu4

Computed at

2023-10-17 19:14:48

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: agm006079342).

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 agm006079342
data_agm006079342
_cell_length_a     4.73485
_cell_length_b     5.81057
_cell_length_c     7.09284
_cell_angle_alpha  102.01263
_cell_angle_beta   109.49771
_cell_angle_gamma  89.99868
_cell_volume       179.40986
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.70374 0.31564 0.40749 1.00000
  Pd2 Pd 0.10404 0.86412 0.20807 1.00000
  Pd3 Pd 0.29626 0.68436 0.59251 1.00000
  Pd4 Pd 0.89596 0.13588 0.79193 1.00000
  Au1 Au 0.29159 0.18665 0.58318 1.00000
  Au2 Au 0.09900 0.37037 0.19801 1.00000
  Au3 Au 0.90100 0.62963 0.80199 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
  Au5 Au 0.70841 0.81335 0.41682 1.00000
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