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Pu4U2Si3

Alexandria ALEX

Alex-ID: agm005643584 · Space group: C2/c (#15)

Basic Information

Formula
Pu4U2Si3
Alex-ID
agm005643584
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
334.30
ų
Cell a
8.5624
Å
Cell b
8.5624
Å
Cell c
4.6077
Å
α angle
84.64
°
β angle
84.64
°
γ angle
92.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4U2Si3
Pu
8.00 · 44.4%
U
4.00 · 22.2%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3385
eV/atom
Formation energy
-0.0198
eV/atom
Corrected total energy
-192.7018
eV
Raw total energy
-192.7018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
34.6673
Total magnetisation
1.6220
μB

Additional Information

Prototype ID

A2B3C4_1308_spg15

Decomposition

Pu3U2Si3 Pu

Computed at

2023-07-03 23:24:00.537024

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: agm005643584).

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 agm005643584
data_agm005643584
_cell_length_a     8.56245
_cell_length_b     8.56245
_cell_length_c     4.60770
_cell_angle_alpha  84.63852
_cell_angle_beta   84.63852
_cell_angle_gamma  92.81253
_cell_volume       334.29695
_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 0.06547 0.81135 0.46956 1.00000
  Pu2 Pu 0.18865 0.93453 0.03044 1.00000
  Pu3 Pu 0.93453 0.18865 0.53044 1.00000
  Pu4 Pu 0.81135 0.06547 0.96956 1.00000
  Pu5 Pu 0.63494 0.60306 0.81484 1.00000
  Pu6 Pu 0.39694 0.36506 0.68516 1.00000
  Pu7 Pu 0.36506 0.39694 0.18516 1.00000
  Pu8 Pu 0.60306 0.63494 0.31484 1.00000
  U1 U 0.87314 0.44418 0.71599 1.00000
  U2 U 0.55582 0.12686 0.78401 1.00000
  U3 U 0.12686 0.55582 0.28401 1.00000
  U4 U 0.44418 0.87314 0.21599 1.00000
  Si1 Si 0.89309 0.74200 0.01640 1.00000
  Si2 Si 0.25800 0.10691 0.48360 1.00000
  Si3 Si 0.10691 0.25800 0.98360 1.00000
  Si4 Si 0.74200 0.89309 0.51640 1.00000
  Si5 Si 0.31763 0.68237 0.75000 1.00000
  Si6 Si 0.68237 0.31763 0.25000 1.00000
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