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CsSm2USe5

Alexandria ALEX

Alex-ID: agm005178261 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CsSm2USe5
Alex-ID
agm005178261
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
291.06
ų
Cell a
5.3209
Å
Cell b
7.6275
Å
Cell c
8.5472
Å
α angle
116.50
°
β angle
108.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSm2USe5
Cs
1.00 · 11.1%
Sm
2.00 · 22.2%
U
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-1.4764
eV/atom
Corrected total energy
-52.3321
eV
Raw total energy
-52.3321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.1282
Total magnetisation
2.7488
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

U2Se3 CsSmSe2 Cs3Sm7Se12

Computed at

2023-01-19 13:54:18.922146

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: agm005178261).

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 agm005178261
data_agm005178261
_cell_length_a     5.32092
_cell_length_b     7.62754
_cell_length_c     8.54722
_cell_angle_alpha  116.50017
_cell_angle_beta   108.13554
_cell_angle_gamma  90.00000
_cell_volume       291.06351
_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 0.50000 0.00000 1.00000
  Sm1 Sm 0.20398 0.20398 0.40796 1.00000
  Sm2 Sm 0.79602 0.79602 0.59204 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.65492 0.92079 0.30983 1.00000
  Se2 Se 0.34508 0.07921 0.69017 1.00000
  Se3 Se 0.34508 0.61096 0.69017 1.00000
  Se4 Se 0.65492 0.38904 0.30983 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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