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Pu3Pd2Au

Alexandria ALEX

Alex-ID: agm034797720 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu3Pd2Au
Alex-ID
agm034797720
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
135.49
ų
Cell a
5.0319
Å
Cell b
5.0319
Å
Cell c
6.1789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Pd2Au
Pu
3.00 · 50.0%
Pd
2.00 · 33.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.3839
eV/atom
Corrected total energy
-58.9623
eV
Raw total energy
-58.9623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6885
Total magnetisation
17.3086
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

PuPd Pu3PdAu2

Computed at

2025-04-13 17:05:50

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: agm034797720).

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 agm034797720
data_agm034797720
_cell_length_a     5.03188
_cell_length_b     5.03188
_cell_length_c     6.17887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       135.48769
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.66667 0.33333 0.32056 1.00000
  Pu3 Pu 0.33333 0.66667 0.67944 1.00000
  Pd1 Pd 0.66667 0.33333 0.82942 1.00000
  Pd2 Pd 0.33333 0.66667 0.17058 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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