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CsRb2U2Se5

Alexandria ALEX

Alex-ID: agm005138652 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
CsRb2U2Se5
Alex-ID
agm005138652
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
682.40
ų
Cell a
3.8240
Å
Cell b
13.3587
Å
Cell c
13.3587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2U2Se5
Cs
2.00 · 10.0%
Rb
4.00 · 20.0%
U
4.00 · 20.0%
Se
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-1.1440
eV/atom
Corrected total energy
-108.5211
eV
Raw total energy
-108.5211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7384
Total magnetisation
9.7709
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

CsRbUSe3 Cs2(USe2)3 Rb2USe3 U2Se

Computed at

2022-07-15 04:52:28.268666

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: agm005138652).

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 agm005138652
data_agm005138652
_cell_length_a     3.82397
_cell_length_b     13.35868
_cell_length_c     13.35868
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       682.40436
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.68335 0.18335 1.00000
  Rb2 Rb 0.00000 0.31665 0.81665 1.00000
  Rb3 Rb 0.00000 0.18335 0.31665 1.00000
  Rb4 Rb 0.00000 0.81665 0.68335 1.00000
  U1 U 0.00000 0.11637 0.61637 1.00000
  U2 U 0.00000 0.88363 0.38363 1.00000
  U3 U 0.00000 0.61637 0.88363 1.00000
  U4 U 0.00000 0.38363 0.11637 1.00000
  Se1 Se 0.50000 0.23133 0.07177 1.00000
  Se2 Se 0.50000 0.76867 0.92823 1.00000
  Se3 Se 0.50000 0.07177 0.76867 1.00000
  Se4 Se 0.50000 0.73133 0.42823 1.00000
  Se5 Se 0.50000 0.92823 0.23133 1.00000
  Se6 Se 0.50000 0.26867 0.57177 1.00000
  Se7 Se 0.50000 0.57177 0.73133 1.00000
  Se8 Se 0.50000 0.42823 0.26867 1.00000
  Se9 Se 0.50000 0.50000 0.00000 1.00000
  Se10 Se 0.50000 0.00000 0.50000 1.00000
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