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Rb2Mg(USe3)2

Alexandria ALEX

Alex-ID: agm004584147 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Mg(USe3)2
Alex-ID
agm004584147
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.05
ų
Cell a
7.1524
Å
Cell b
7.1524
Å
Cell c
8.5305
Å
α angle
97.89
°
β angle
97.89
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg(USe3)2
Rb
2.00 · 18.2%
Mg
1.00 · 9.1%
U
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.2408
eV/atom
Corrected total energy
-60.6985
eV
Raw total energy
-60.6985
eV

Electronic Structure

Indirect band gap
0.0048
eV
Direct band gap
0.0112
eV
DOS at Fermi level
12.0432
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb(USe2)2 Rb3(USe3)2 MgSe

Computed at

2022-06-24 03:45:54.004045

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: agm004584147).

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 agm004584147
data_agm004584147
_cell_length_a     7.15240
_cell_length_b     7.15240
_cell_length_c     8.53053
_cell_angle_alpha  97.89370
_cell_angle_beta   97.89370
_cell_angle_gamma  120.08437
_cell_volume       363.04574
_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 0.83482 0.16518 0.00000 1.00000
  Rb2 Rb 0.16518 0.83482 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33370 0.66630 0.50000 1.00000
  U2 U 0.66630 0.33370 0.50000 1.00000
  Se1 Se 0.73175 0.73175 0.68732 1.00000
  Se2 Se 0.06193 0.39555 0.68877 1.00000
  Se3 Se 0.26825 0.26825 0.31268 1.00000
  Se4 Se 0.39555 0.06193 0.68877 1.00000
  Se5 Se 0.93807 0.60445 0.31123 1.00000
  Se6 Se 0.60445 0.93807 0.31123 1.00000
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