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Rb2U2RhSe6

Alexandria ALEX

Alex-ID: agm004584153 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2U2RhSe6
Alex-ID
agm004584153
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.93
ų
Cell a
6.8353
Å
Cell b
6.8353
Å
Cell c
8.6570
Å
α angle
97.96
°
β angle
97.96
°
γ angle
119.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U2RhSe6
Rb
2.00 · 18.2%
U
2.00 · 18.2%
Rh
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-1.0004
eV/atom
Corrected total energy
-63.8104
eV
Raw total energy
-63.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
19.3766
Total magnetisation
5.0207
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

RbURhSe3 Rb3(USe3)2 U(RhSe3)2 U12Rh4Se31

Computed at

2022-06-24 22:49:08.016523

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: agm004584153).

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 agm004584153
data_agm004584153
_cell_length_a     6.83532
_cell_length_b     6.83532
_cell_length_c     8.65704
_cell_angle_alpha  97.96109
_cell_angle_beta   97.96109
_cell_angle_gamma  119.10908
_cell_volume       339.92815
_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 0.83028 0.16972 0.00000 1.00000
  Rb2 Rb 0.16972 0.83028 0.00000 1.00000
  U1 U 0.32998 0.67002 0.50000 1.00000
  U2 U 0.67002 0.32998 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75268 0.75268 0.68334 1.00000
  Se2 Se 0.07113 0.38356 0.69108 1.00000
  Se3 Se 0.24732 0.24732 0.31666 1.00000
  Se4 Se 0.38356 0.07113 0.69108 1.00000
  Se5 Se 0.92887 0.61644 0.30892 1.00000
  Se6 Se 0.61644 0.92887 0.30892 1.00000
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