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Cs3UCl7

Alexandria ALEX

Alex-ID: agm005960240 · Space group: Cm (#8)

Basic Information

Formula
Cs3UCl7
Alex-ID
agm005960240
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
438.49
ų
Cell a
7.9925
Å
Cell b
7.9925
Å
Cell c
8.7493
Å
α angle
63.17
°
β angle
63.17
°
γ angle
86.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3UCl7
Cs
3.00 · 27.3%
U
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-2.2769
eV/atom
Corrected total energy
-47.6799
eV
Raw total energy
-47.6799
eV

Electronic Structure

Indirect band gap
0.2661
eV
Direct band gap
0.2740
eV
DOS at Fermi level
4.0764
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C7_200_spg8

Decomposition

Cs2UCl6 CsCl

Computed at

2023-08-11 15:42:45.730621

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: agm005960240).

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 agm005960240
data_agm005960240
_cell_length_a     7.99254
_cell_length_b     7.99254
_cell_length_c     8.74925
_cell_angle_alpha  63.16531
_cell_angle_beta   63.16532
_cell_angle_gamma  86.10504
_cell_volume       438.49004
_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 0.76809 0.23097 0.48730 1.00000
  Cs2 Cs 0.50399 0.50399 0.91959 1.00000
  Cs3 Cs 0.23097 0.76809 0.48730 1.00000
  U1 U 0.95421 0.95421 0.03918 1.00000
  Cl1 Cl 0.12799 0.12799 0.14079 1.00000
  Cl2 Cl 0.65523 0.12317 0.19209 1.00000
  Cl3 Cl 0.98742 0.29267 0.74032 1.00000
  Cl4 Cl 0.12317 0.65523 0.19209 1.00000
  Cl5 Cl 0.67581 0.67581 0.40935 1.00000
  Cl6 Cl 0.29267 0.98742 0.74032 1.00000
  Cl7 Cl 0.80544 0.80544 0.90168 1.00000
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