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PuAl3Au

Alexandria ALEX

Alex-ID: agm005808558 · Space group: I4mm (#107)

Basic Information

Formula
PuAl3Au
Alex-ID
agm005808558
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
100.14
ų
Cell a
4.2634
Å
Cell b
4.2635
Å
Cell c
6.2830
Å
α angle
70.13
°
β angle
70.13
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl3Au
Pu
1.00 · 20.0%
Al
3.00 · 60.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.4040
eV/atom
Corrected total energy
-30.8658
eV
Raw total energy
-30.8658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.9468
Total magnetisation
5.4817
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Pu(Al2Au)2 PuAl2

Computed at

2023-07-02 17:33:02.194920

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: agm005808558).

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 agm005808558
data_agm005808558
_cell_length_a     4.26337
_cell_length_b     4.26355
_cell_length_c     6.28295
_cell_angle_alpha  70.12846
_cell_angle_beta   70.13009
_cell_angle_gamma  90.01841
_cell_volume       100.14112
_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 0.38456 0.18810 0.93652 1.00000
  Al1 Al 0.65133 0.95459 0.40289 1.00000
  Al2 Al 0.15098 0.45467 0.40292 1.00000
  Al3 Al 0.79831 0.60191 0.10898 1.00000
  Au1 Au 0.02259 0.82591 0.65984 1.00000
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