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Pu4PAu3

Alexandria ALEX

Alex-ID: agm005992730 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu4PAu3
Alex-ID
agm005992730
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
183.59
ų
Cell a
3.4807
Å
Cell b
3.4807
Å
Cell c
15.1541
Å
α angle
89.97
°
β angle
90.03
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4PAu3
P
1.00 · 12.5%
Au
3.00 · 37.5%
Pu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.5561
eV/atom
Corrected total energy
-77.0185
eV
Raw total energy
-77.0184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
28.9116
Total magnetisation
-0.5506
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Pu4P3 PuAu2 PuAu

Computed at

2023-10-20 02:48:54

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: agm005992730).

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 agm005992730
data_agm005992730
_cell_length_a     3.48068
_cell_length_b     3.48070
_cell_length_c     15.15406
_cell_angle_alpha  89.97011
_cell_angle_beta   90.03126
_cell_angle_gamma  90.02300
_cell_volume       183.59466
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.49933 0.50068 0.24081 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.50067 0.49932 0.75919 1.00000
  Pu1 Pu 0.00058 0.99942 0.89649 1.00000
  Pu2 Pu 0.99942 0.00058 0.10351 1.00000
  Pu3 Pu 0.99964 0.00037 0.36914 1.00000
  Pu4 Pu 0.00036 0.99963 0.63086 1.00000
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