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Rb3Ce(USe3)2

Alexandria ALEX

Alex-ID: agm033597918 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ce(USe3)2
Alex-ID
agm033597918
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.85
ų
Cell a
10.3937
Å
Cell b
10.3937
Å
Cell c
9.4678
Å
α angle
69.73
°
β angle
110.27
°
γ angle
156.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce(USe3)2
Rb
3.00 · 25.0%
Ce
1.00 · 8.3%
U
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.3566
eV/atom
Corrected total energy
-68.6360
eV
Raw total energy
-68.6360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.5680
Total magnetisation
7.0045
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Rb2(USe2)3 Rb2USe3 RbCeSe2 U2Se

Computed at

2025-01-07 01:33:14

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: agm033597918).

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 agm033597918
data_agm033597918
_cell_length_a     10.39370
_cell_length_b     10.39370
_cell_length_c     9.46779
_cell_angle_alpha  69.72836
_cell_angle_beta   110.27164
_cell_angle_gamma  156.14448
_cell_volume       386.84647
_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 0.00000 1.00000
  Rb2 Rb 0.83457 0.16543 0.66651 1.00000
  Rb3 Rb 0.16543 0.83457 0.33349 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  U1 U 0.83218 0.16782 0.16488 1.00000
  U2 U 0.16782 0.83218 0.83512 1.00000
  Se1 Se 0.34210 0.65790 0.38310 1.00000
  Se2 Se 0.67829 0.32171 0.05353 1.00000
  Se3 Se 0.65790 0.34210 0.61690 1.00000
  Se4 Se 0.01377 0.98623 0.72815 1.00000
  Se5 Se 0.98623 0.01377 0.27185 1.00000
  Se6 Se 0.32171 0.67829 0.94647 1.00000
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