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Rb3Ce(PuSe3)2

Alexandria ALEX

Alex-ID: agm034340712 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ce(PuSe3)2
Alex-ID
agm034340712
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.36
ų
Cell a
10.3754
Å
Cell b
10.3754
Å
Cell c
9.4152
Å
α angle
70.89
°
β angle
109.11
°
γ angle
155.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce(PuSe3)2
Rb
3.00 · 25.0%
Ce
1.00 · 8.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.5241
eV/atom
Corrected total energy
-76.7332
eV
Raw total energy
-76.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
29.6183
Total magnetisation
11.0003
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Rb3Ce2PuSe6 RbPuSe2

Computed at

2025-04-01 20:21:01

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: agm034340712).

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 agm034340712
data_agm034340712
_cell_length_a     10.37544
_cell_length_b     10.37544
_cell_length_c     9.41524
_cell_angle_alpha  70.88553
_cell_angle_beta   109.11447
_cell_angle_gamma  155.80830
_cell_volume       391.35985
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.83287 0.16713 0.16731 1.00000
  Rb3 Rb 0.16713 0.83287 0.83269 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.83232 0.16768 0.66529 1.00000
  Pu2 Pu 0.16768 0.83232 0.33471 1.00000
  Se1 Se 0.34504 0.65496 0.88597 1.00000
  Se2 Se 0.67901 0.32099 0.55128 1.00000
  Se3 Se 0.65496 0.34504 0.11403 1.00000
  Se4 Se 0.01185 0.98815 0.22166 1.00000
  Se5 Se 0.98815 0.01185 0.77834 1.00000
  Se6 Se 0.32099 0.67901 0.44872 1.00000
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