Navigation

HEAS Data Platform · Materials Science Database

Cs5U2Cl12

Alexandria ALEX

Alex-ID: agm005658653 · Space group: C2/m (#12)

Basic Information

Formula
Cs5U2Cl12
Alex-ID
agm005658653
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
710.55
ų
Cell a
9.7950
Å
Cell b
9.7741
Å
Cell c
9.7741
Å
α angle
61.49
°
β angle
64.37
°
γ angle
64.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5U2Cl12
Cs
5.00 · 26.3%
U
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-2.2365
eV/atom
Corrected total energy
-84.3984
eV
Raw total energy
-84.3984
eV

Electronic Structure

Indirect band gap
0.0011
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.9323
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A2B5C12_123_spg12

Decomposition

Cs2UCl6 Cs3UCl6

Computed at

2023-06-23 03:55:02.738186

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: agm005658653).

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 agm005658653
data_agm005658653
_cell_length_a     9.79503
_cell_length_b     9.77410
_cell_length_c     9.77410
_cell_angle_alpha  61.48528
_cell_angle_beta   64.37452
_cell_angle_gamma  64.37453
_cell_volume       710.55205
_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 0.97338 0.26463 0.26463 1.00000
  Cs2 Cs 0.50905 0.30638 0.30638 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.49095 0.69362 0.69362 1.00000
  Cs5 Cs 0.02662 0.73537 0.73537 1.00000
  U1 U 1.00000 0.75053 0.24947 1.00000
  U2 U 0.00000 0.24947 0.75053 1.00000
  Cl1 Cl 0.16872 0.91306 0.91306 1.00000
  Cl2 Cl 0.22144 0.11137 0.51847 1.00000
  Cl3 Cl 0.22144 0.51847 0.11137 1.00000
  Cl4 Cl 0.81278 0.13023 0.71628 1.00000
  Cl5 Cl 0.81278 0.71628 0.13022 1.00000
  Cl6 Cl 0.84497 0.49644 0.49644 1.00000
  Cl7 Cl 0.15503 0.50356 0.50356 1.00000
  Cl8 Cl 0.18722 0.86977 0.28372 1.00000
  Cl9 Cl 0.18722 0.28372 0.86978 1.00000
  Cl10 Cl 0.77856 0.88863 0.48153 1.00000
  Cl11 Cl 0.77856 0.48153 0.88863 1.00000
  Cl12 Cl 0.83128 0.08694 0.08694 1.00000
Get direct link