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Rb2Pu(USe3)2

Alexandria ALEX

Alex-ID: agm004584281 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pu(USe3)2
Alex-ID
agm004584281
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.09
ų
Cell a
7.2978
Å
Cell b
7.2978
Å
Cell c
8.5275
Å
α angle
98.04
°
β angle
98.04
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pu(USe3)2
Rb
2.00 · 18.2%
Pu
1.00 · 9.1%
U
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3225
eV/atom
Corrected total energy
-74.3349
eV
Raw total energy
-74.3349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
24.0827
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Pu(USe3)2

Computed at

2022-06-24 22:59:04.906233

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: agm004584281).

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 agm004584281
data_agm004584281
_cell_length_a     7.29776
_cell_length_b     7.29776
_cell_length_c     8.52746
_cell_angle_alpha  98.04290
_cell_angle_beta   98.04290
_cell_angle_gamma  120.11762
_cell_volume       377.08702
_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
  Rb1 Rb 0.83491 0.16509 0.00000 1.00000
  Rb2 Rb 0.16509 0.83491 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33395 0.66605 0.50000 1.00000
  U2 U 0.66605 0.33395 0.50000 1.00000
  Se1 Se 0.72299 0.72299 0.69210 1.00000
  Se2 Se 0.06190 0.40286 0.69128 1.00000
  Se3 Se 0.27701 0.27701 0.30790 1.00000
  Se4 Se 0.40286 0.06190 0.69128 1.00000
  Se5 Se 0.93810 0.59714 0.30872 1.00000
  Se6 Se 0.59714 0.93810 0.30872 1.00000
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