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Cs2U(ICl2)2

Alexandria ALEX

Alex-ID: agm011574422 · Space group: C2/m (#12)

Basic Information

Formula
Cs2U(ICl2)2
Alex-ID
agm011574422
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.73
ų
Cell a
8.3007
Å
Cell b
8.3007
Å
Cell c
6.5246
Å
α angle
89.37
°
β angle
90.63
°
γ angle
123.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2U(ICl2)2
Cs
2.00 · 22.2%
U
1.00 · 11.1%
I
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.9486
eV/atom
Corrected total energy
-38.6545
eV
Raw total energy
-38.6545
eV

Electronic Structure

Indirect band gap
0.2305
eV
Direct band gap
0.2603
eV
DOS at Fermi level
3.6472
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D4_481_spg12

Decomposition

Cs2UCl6 Cs2U(I2Cl)2

Computed at

2025-01-17 20:20:09

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: agm011574422).

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 agm011574422
data_agm011574422
_cell_length_a     8.30075
_cell_length_b     8.30075
_cell_length_c     6.52464
_cell_angle_alpha  89.36680
_cell_angle_beta   90.63320
_cell_angle_gamma  123.52891
_cell_volume       374.73013
_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 0.35274 0.64726 0.76850 1.00000
  Cs2 Cs 0.64726 0.35274 0.23150 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  I1 I 0.81554 0.18446 0.72380 1.00000
  I2 I 0.18446 0.81554 0.27620 1.00000
  Cl1 Cl 0.82258 0.69477 0.73587 1.00000
  Cl2 Cl 0.69477 0.82258 0.26413 1.00000
  Cl3 Cl 0.17742 0.30523 0.26413 1.00000
  Cl4 Cl 0.30523 0.17742 0.73587 1.00000
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