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Pu2USi2

Alexandria ALEX

Alex-ID: agm005961459 · Space group: C2/m (#12)

Basic Information

Formula
Pu2USi2
Alex-ID
agm005961459
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.94
ų
Cell a
4.4141
Å
Cell b
5.5169
Å
Cell c
9.2084
Å
α angle
98.46
°
β angle
76.13
°
γ angle
66.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2USi2
Pu
4.00 · 40.0%
U
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-0.3001
eV/atom
Corrected total energy
-104.5974
eV
Raw total energy
-104.5974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
17.2114
Total magnetisation
3.3170
μB

Additional Information

Prototype ID

AB2C2_3052_spg12

Decomposition

Pu3U2Si3 PuSi

Computed at

2023-08-04 11:15:19.096223

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: agm005961459).

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 agm005961459
data_agm005961459
_cell_length_a     4.41407
_cell_length_b     5.51688
_cell_length_c     9.20838
_cell_angle_alpha  98.46458
_cell_angle_beta   76.13253
_cell_angle_gamma  66.41860
_cell_volume       191.93570
_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 0.00698 0.36196 0.62408 1.00000
  Pu2 Pu 0.71176 0.69120 0.88528 1.00000
  Pu3 Pu 0.99302 0.63804 0.37592 1.00000
  Pu4 Pu 0.28824 0.30880 0.11472 1.00000
  U1 U 0.57684 0.16450 0.68182 1.00000
  U2 U 0.42316 0.83550 0.31818 1.00000
  Si1 Si 0.68698 0.26061 0.36543 1.00000
  Si2 Si 0.99987 0.11253 0.88772 1.00000
  Si3 Si 0.31302 0.73939 0.63457 1.00000
  Si4 Si 0.00013 0.88747 0.11228 1.00000
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