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Pu3Pd2Au7

Alexandria ALEX

Alex-ID: agm024846069 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Pd2Au7
Alex-ID
agm024846069
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.99
ų
Cell a
5.5547
Å
Cell b
5.5547
Å
Cell c
9.8831
Å
α angle
73.76
°
β angle
106.24
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Pd2Au7
Pu
3.00 · 25.0%
Pd
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-0.3422
eV/atom
Corrected total energy
-80.4288
eV
Raw total energy
-80.4288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
37.7372
Total magnetisation
17.7065
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Pu2Pd3Au4 PuPdAu4 PuAu2

Computed at

2025-05-17 08:30:21

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: agm024846069).

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 agm024846069
data_agm024846069
_cell_length_a     5.55474
_cell_length_b     5.55474
_cell_length_c     9.88308
_cell_angle_alpha  73.76242
_cell_angle_beta   106.23758
_cell_angle_gamma  119.98106
_cell_volume       249.98983
_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 0.14437 0.85563 0.43310 1.00000
  Pu3 Pu 0.85563 0.14437 0.56690 1.00000
  Pd1 Pd 0.33377 0.66623 0.99868 1.00000
  Pd2 Pd 0.66623 0.33377 0.00132 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.08018 0.41627 0.24742 1.00000
  Au3 Au 0.58373 0.91982 0.24742 1.00000
  Au4 Au 0.58400 0.41600 0.24829 1.00000
  Au5 Au 0.91982 0.58373 0.75258 1.00000
  Au6 Au 0.41600 0.58400 0.75171 1.00000
  Au7 Au 0.41627 0.08018 0.75258 1.00000
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