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Cs3U(Cl2O)2

Alexandria ALEX

Alex-ID: agm033751121 · Space group: C2/c (#15)

Basic Information

Formula
Cs3U(Cl2O)2
Alex-ID
agm033751121
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
681.68
ų
Cell a
8.7192
Å
Cell b
8.7192
Å
Cell c
13.0461
Å
α angle
65.09
°
β angle
114.91
°
γ angle
129.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3U(Cl2O)2
Cs
6.00 · 30.0%
U
2.00 · 10.0%
Cl
8.00 · 40.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-2.6655
eV/atom
Corrected total energy
-110.8889
eV
Raw total energy
-108.0797
eV

Electronic Structure

Indirect band gap
0.2645
eV
Direct band gap
0.2645
eV
DOS at Fermi level
7.3364
Total magnetisation
2.0055
μB

Additional Information

Prototype ID

AB2C3D4_61_spg15

Decomposition

Cs7U3(Cl2O)6 CsCl UO2

Computed at

2024-12-22 22:59:27

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: agm033751121).

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 agm033751121
data_agm033751121
_cell_length_a     8.71922
_cell_length_b     8.71922
_cell_length_c     13.04614
_cell_angle_alpha  65.08587
_cell_angle_beta   114.91413
_cell_angle_gamma  129.00128
_cell_volume       681.68294
_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 0.16126 0.47299 0.86705 1.00000
  Cs2 Cs 0.47299 0.16126 0.63295 1.00000
  Cs3 Cs 0.83874 0.52701 0.13295 1.00000
  Cs4 Cs 0.52701 0.83874 0.36705 1.00000
  Cs5 Cs 0.91566 0.91566 0.75000 1.00000
  Cs6 Cs 0.08434 0.08434 0.25000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.70794 0.39167 0.87113 1.00000
  Cl2 Cl 0.39167 0.70794 0.62887 1.00000
  Cl3 Cl 0.29206 0.60833 0.12887 1.00000
  Cl4 Cl 0.60833 0.29206 0.37113 1.00000
  Cl5 Cl 0.27577 0.08954 0.03713 1.00000
  Cl6 Cl 0.08954 0.27577 0.46287 1.00000
  Cl7 Cl 0.72423 0.91046 0.96287 1.00000
  Cl8 Cl 0.91046 0.72423 0.53713 1.00000
  O1 O 0.91723 0.30983 0.63594 1.00000
  O2 O 0.30983 0.91723 0.86406 1.00000
  O3 O 0.08277 0.69017 0.36406 1.00000
  O4 O 0.69017 0.08277 0.13594 1.00000
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