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Rb(U2Se3)2

Alexandria ALEX

Alex-ID: agm003661809 · Space group: I-42m (#121)

Basic Information

Formula
Rb(U2Se3)2
Alex-ID
agm003661809
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
294.88
ų
Cell a
7.3992
Å
Cell b
7.3992
Å
Cell c
7.3992
Å
α angle
93.68
°
β angle
117.90
°
γ angle
117.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(U2Se3)2
Rb
1.00 · 9.1%
U
4.00 · 36.4%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3672
eV/atom
Formation energy
-0.8034
eV/atom
Corrected total energy
-75.9015
eV
Raw total energy
-75.9015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
14.2487
Total magnetisation
5.1191
μB

Additional Information

Prototype ID

AB4C6_183_spg121

Decomposition

Rb2(USe2)3 U2Se U2Se3

Computed at

2022-04-08 13:14:09.194677

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: agm003661809).

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 agm003661809
data_agm003661809
_cell_length_a     7.39918
_cell_length_b     7.39918
_cell_length_c     7.39918
_cell_angle_alpha  93.68073
_cell_angle_beta   117.89818
_cell_angle_gamma  117.89818
_cell_volume       294.88273
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.28400 0.58246 1.00000
  U2 U 0.70154 0.41754 0.41754 1.00000
  U3 U 0.00000 0.58246 0.28400 1.00000
  U4 U 0.29846 0.71600 0.71600 1.00000
  Se1 Se 0.00000 0.90215 0.55023 1.00000
  Se2 Se 0.00000 0.55023 0.90215 1.00000
  Se3 Se 0.64807 0.09785 0.09785 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.35193 0.44977 0.44977 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
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