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Pu5Al2Au5

Alexandria ALEX

Alex-ID: agm005667074 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Al2Au5
Alex-ID
agm005667074
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.87
ų
Cell a
4.6412
Å
Cell b
8.2555
Å
Cell c
7.7564
Å
α angle
98.79
°
β angle
72.60
°
γ angle
73.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Al2Au5
Pu
5.00 · 41.7%
Al
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.3270
eV/atom
Corrected total energy
-99.4615
eV
Raw total energy
-99.4615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
48.8247
Total magnetisation
5.9220
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pu3(AlAu2)2 Pu PuAu

Computed at

2023-06-19 00:22:55.888152

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: agm005667074).

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 agm005667074
data_agm005667074
_cell_length_a     4.64121
_cell_length_b     8.25546
_cell_length_c     7.75636
_cell_angle_alpha  98.78859
_cell_angle_beta   72.59839
_cell_angle_gamma  73.66490
_cell_volume       262.87359
_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 0.50000 0.50000 1.00000
  Pu2 Pu 0.68989 0.72087 0.89943 1.00000
  Pu3 Pu 0.34288 0.97649 0.33786 1.00000
  Pu4 Pu 0.65712 0.02351 0.66214 1.00000
  Pu5 Pu 0.31011 0.27913 0.10057 1.00000
  Al1 Al 0.40515 0.43749 0.75214 1.00000
  Al2 Al 0.59485 0.56251 0.24786 1.00000
  Au1 Au 0.68622 0.25278 0.37459 1.00000
  Au2 Au 0.93611 0.30284 0.82484 1.00000
  Au3 Au 0.06389 0.69716 0.17516 1.00000
  Au4 Au 0.31378 0.74722 0.62541 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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