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PuAlAu

Alexandria ALEX

Alex-ID: agm005597484 · Space group: Imma (#74)

Basic Information

Formula
PuAlAu
Alex-ID
agm005597484
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
122.26
ų
Cell a
5.5418
Å
Cell b
5.5418
Å
Cell c
5.5418
Å
α angle
91.99
°
β angle
117.62
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAlAu
Pu
2.00 · 33.3%
Al
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.4475
eV/atom
Corrected total energy
-45.3946
eV
Raw total energy
-45.3946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.2727
Total magnetisation
11.1329
μB

Additional Information

Prototype ID

ABC_1865_spg46

Decomposition

PuAlAu

Computed at

2023-06-16 20:03:52.403806

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: agm005597484).

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 agm005597484
data_agm005597484
_cell_length_a     5.54176
_cell_length_b     5.54176
_cell_length_c     5.54176
_cell_angle_alpha  91.98574
_cell_angle_beta   117.62196
_cell_angle_gamma  120.11343
_cell_volume       122.25580
_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 0.25000 0.12613 0.87613 1.00000
  Pu2 Pu 0.75000 0.87387 0.12387 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
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