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Pu3Al8Au3

Alexandria ALEX

Alex-ID: agm005688378 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Al8Au3
Alex-ID
agm005688378
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.08
ų
Cell a
4.5815
Å
Cell b
8.2848
Å
Cell c
8.3033
Å
α angle
66.12
°
β angle
73.99
°
γ angle
73.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Al8Au3
Pu
3.00 · 21.4%
Al
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.3948
eV/atom
Corrected total energy
-88.3200
eV
Raw total energy
-88.3199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
32.9258
Total magnetisation
5.5367
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Pu2Al3Au Pu(Al2Au)2 PuAl2

Computed at

2023-06-29 10:04:46.455295

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: agm005688378).

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 agm005688378
data_agm005688378
_cell_length_a     4.58152
_cell_length_b     8.28476
_cell_length_c     8.30326
_cell_angle_alpha  66.11687
_cell_angle_beta   73.98512
_cell_angle_gamma  73.94840
_cell_volume       272.08123
_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 0.28457 0.73464 0.69621 1.00000
  Pu2 Pu 0.71543 0.26536 0.30379 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13771 0.14844 0.57614 1.00000
  Al2 Al 0.86229 0.85156 0.42386 1.00000
  Al3 Al 0.84812 0.44094 0.86281 1.00000
  Al4 Al 0.15188 0.55906 0.13719 1.00000
  Al5 Al 0.50263 0.66348 0.33126 1.00000
  Al6 Al 0.49737 0.33652 0.66874 1.00000
  Al7 Al 0.34767 0.01616 0.28850 1.00000
  Al8 Al 0.65233 0.98384 0.71150 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.64877 0.70428 0.99819 1.00000
  Au3 Au 0.35123 0.29572 0.00181 1.00000
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