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PuAlAu11

Alexandria ALEX

Alex-ID: agm005703438 · Space group: C2/m (#12)

Basic Information

Formula
PuAlAu11
Alex-ID
agm005703438
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.99
ų
Cell a
5.5508
Å
Cell b
7.2497
Å
Cell c
7.2192
Å
α angle
82.22
°
β angle
67.39
°
γ angle
69.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAlAu11
Pu
1.00 · 7.7%
Al
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.1873
eV/atom
Corrected total energy
-56.5634
eV
Raw total energy
-56.5634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.4281
Total magnetisation
5.5455
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

AlAu4 PuAu5 Au

Computed at

2023-06-29 14:36:07.125895

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: agm005703438).

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 agm005703438
data_agm005703438
_cell_length_a     5.55080
_cell_length_b     7.24969
_cell_length_c     7.21919
_cell_angle_alpha  82.21643
_cell_angle_beta   67.39053
_cell_angle_gamma  69.37348
_cell_volume       250.99334
_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
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.30649 0.21955 0.21035 1.00000
  Au2 Au 0.69351 0.78045 0.78965 1.00000
  Au3 Au 0.48316 0.78045 0.21035 1.00000
  Au4 Au 0.51684 0.21955 0.78965 1.00000
  Au5 Au 0.34270 0.65113 0.66059 1.00000
  Au6 Au 0.65730 0.34887 0.33941 1.00000
  Au7 Au 0.99672 0.34887 0.66059 1.00000
  Au8 Au 0.00328 0.65113 0.33941 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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