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PuAlAu3

Alexandria ALEX

Alex-ID: agm003716367 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
PuAlAu3
Alex-ID
agm003716367
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
211.92
ų
Cell a
5.5626
Å
Cell b
6.6327
Å
Cell c
6.6322
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAlAu3
Pu
2.00 · 20.0%
Al
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.4090
eV/atom
Corrected total energy
-59.9090
eV
Raw total energy
-59.9090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
36.8205
Total magnetisation
11.7045
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Pu3Al3Au8 Pu2(AlAu3)3 PuAu2

Computed at

2022-04-15 09:36:18.196953

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: agm003716367).

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 agm003716367
data_agm003716367
_cell_length_a     5.56261
_cell_length_b     6.63270
_cell_length_c     6.63216
_cell_angle_alpha  119.99762
_cell_angle_beta   89.99988
_cell_angle_gamma  90.00012
_cell_volume       211.91634
_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 0.74991 0.66667 0.33344 1.00000
  Pu2 Pu 0.25009 0.33333 0.66659 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.75006 0.61725 0.80864 1.00000
  Au2 Au 0.24995 0.80857 0.61722 1.00000
  Au3 Au 0.24994 0.38275 0.19136 1.00000
  Au4 Au 0.75005 0.19143 0.38278 1.00000
  Au5 Au 0.24993 0.80855 0.19134 1.00000
  Au6 Au 0.75007 0.19145 0.80866 1.00000
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