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PuAl2Au3

Alexandria ALEX

Alex-ID: agm034299467 · Space group: C2/m (#12)

Basic Information

Formula
PuAl2Au3
Alex-ID
agm034299467
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.09
ų
Cell a
8.8415
Å
Cell b
8.8415
Å
Cell c
10.3591
Å
α angle
71.58
°
β angle
108.42
°
γ angle
152.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl2Au3
Pu
3.00 · 16.7%
Al
6.00 · 33.3%
Au
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.4472
eV/atom
Corrected total energy
-103.0155
eV
Raw total energy
-103.0155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
41.9369
Total magnetisation
16.9462
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Pu(AlAu)2 PuAl4Au3 Pu2(AlAu3)3

Computed at

2025-04-13 14:20:53

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: agm034299467).

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 agm034299467
data_agm034299467
_cell_length_a     8.84148
_cell_length_b     8.84148
_cell_length_c     10.35913
_cell_angle_alpha  71.57834
_cell_angle_beta   108.42166
_cell_angle_gamma  152.03074
_cell_volume       359.08709
_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 0.84429 0.15571 0.30027 1.00000
  Pu2 Pu 0.15571 0.84429 0.69973 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.79935 0.20065 0.88111 1.00000
  Al2 Al 0.20065 0.79935 0.11889 1.00000
  Al3 Al 0.52839 0.47161 0.77369 1.00000
  Al4 Al 0.47161 0.52839 0.22631 1.00000
  Al5 Al 0.63883 0.36117 0.44692 1.00000
  Al6 Al 0.36117 0.63883 0.55308 1.00000
  Au1 Au 0.95840 0.04160 0.65701 1.00000
  Au2 Au 0.04160 0.95840 0.34299 1.00000
  Au3 Au 0.77994 0.22006 0.62060 1.00000
  Au4 Au 0.22006 0.77994 0.37940 1.00000
  Au5 Au 0.37963 0.62037 0.81603 1.00000
  Au6 Au 0.62037 0.37963 0.18397 1.00000
  Au7 Au 0.50000 0.50000 0.50000 1.00000
  Au8 Au 0.66984 0.33016 0.94836 1.00000
  Au9 Au 0.33016 0.66984 0.05164 1.00000
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