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CsU2(SeCl)3

Alexandria ALEX

Alex-ID: agm071362422 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CsU2(SeCl)3
Alex-ID
agm071362422
Elements
4
Sites
36
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,461.36
ų
Cell a
11.3480
Å
Cell b
11.3480
Å
Cell c
11.3480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsU2(SeCl)3
Cs
4.00 · 11.1%
U
8.00 · 22.2%
Se
12.00 · 33.3%
Cl
12.00 · 33.3%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-1.6217
eV/atom
Corrected total energy
-209.0455
eV
Raw total energy
-209.0455
eV

Electronic Structure

Indirect band gap
0.0447
eV
Direct band gap
0.0502
eV
DOS at Fermi level
24.8752
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C3D3_110_spg212

Decomposition

Cs2UCl6 USe2

Computed at

2024-09-09 13:45:22.630419

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: agm071362422).

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 agm071362422
data_agm071362422
_cell_length_a     11.34798
_cell_length_b     11.34798
_cell_length_c     11.34798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1461.35670
_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 0.12500 0.12500 0.12500 1.00000
  Cs2 Cs 0.37500 0.87500 0.62500 1.00000
  Cs3 Cs 0.87500 0.62500 0.37500 1.00000
  Cs4 Cs 0.62500 0.37500 0.87500 1.00000
  U1 U 0.40502 0.40502 0.40502 1.00000
  U2 U 0.09498 0.59498 0.90502 1.00000
  U3 U 0.59498 0.90502 0.09498 1.00000
  U4 U 0.90502 0.09498 0.59498 1.00000
  U5 U 0.65502 0.15502 0.34498 1.00000
  U6 U 0.84498 0.84498 0.84498 1.00000
  U7 U 0.15502 0.34498 0.65502 1.00000
  U8 U 0.34498 0.65502 0.15502 1.00000
  Se1 Se 0.12500 0.35485 0.89515 1.00000
  Se2 Se 0.37500 0.64515 0.39515 1.00000
  Se3 Se 0.87500 0.85485 0.60485 1.00000
  Se4 Se 0.62500 0.14515 0.10485 1.00000
  Se5 Se 0.89515 0.12500 0.35485 1.00000
  Se6 Se 0.39515 0.37500 0.64515 1.00000
  Se7 Se 0.60485 0.87500 0.85485 1.00000
  Se8 Se 0.10485 0.62500 0.14515 1.00000
  Se9 Se 0.35485 0.89515 0.12500 1.00000
  Se10 Se 0.64515 0.39515 0.37500 1.00000
  Se11 Se 0.85485 0.60485 0.87500 1.00000
  Se12 Se 0.14515 0.10485 0.62500 1.00000
  Cl1 Cl 0.12500 0.58535 0.66465 1.00000
  Cl2 Cl 0.37500 0.41465 0.16465 1.00000
  Cl3 Cl 0.87500 0.08535 0.83535 1.00000
  Cl4 Cl 0.62500 0.91465 0.33535 1.00000
  Cl5 Cl 0.66465 0.12500 0.58535 1.00000
  Cl6 Cl 0.16465 0.37500 0.41465 1.00000
  Cl7 Cl 0.83535 0.87500 0.08535 1.00000
  Cl8 Cl 0.33535 0.62500 0.91465 1.00000
  Cl9 Cl 0.58535 0.66465 0.12500 1.00000
  Cl10 Cl 0.41465 0.16465 0.37500 1.00000
  Cl11 Cl 0.08535 0.83535 0.87500 1.00000
  Cl12 Cl 0.91465 0.33535 0.62500 1.00000
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