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Pu(Al2Au3)2

Alexandria ALEX

Alex-ID: agm003662263 · Space group: I-42m (#121)

Basic Information

Formula
Pu(Al2Au3)2
Alex-ID
agm003662263
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
221.46
ų
Cell a
6.7878
Å
Cell b
6.7878
Å
Cell c
6.7878
Å
α angle
90.17
°
β angle
119.90
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Al2Au3)2
Pu
1.00 · 9.1%
Al
4.00 · 36.4%
Au
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.3009
eV/atom
Corrected total energy
-52.2878
eV
Raw total energy
-52.2878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.2820
Total magnetisation
5.6741
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

AlAu Pu2(AlAu3)3 Al2Au

Computed at

2022-04-26 11:59:07.258902

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: agm003662263).

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 agm003662263
data_agm003662263
_cell_length_a     6.78781
_cell_length_b     6.78781
_cell_length_c     6.78781
_cell_angle_alpha  90.16515
_cell_angle_beta   119.90470
_cell_angle_gamma  119.90470
_cell_volume       221.46126
_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 0.00000 0.23678 0.57536 1.00000
  Al2 Al 0.66142 0.42464 0.42464 1.00000
  Al3 Al 0.00000 0.57536 0.23678 1.00000
  Al4 Al 0.33858 0.76322 0.76322 1.00000
  Au1 Au 1.00000 0.87708 0.49428 1.00000
  Au2 Au 1.00000 0.49428 0.87708 1.00000
  Au3 Au 0.61720 0.12292 0.12292 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
  Au5 Au 0.38280 0.50572 0.50572 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
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