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Cs6UCl12

Alexandria ALEX

Alex-ID: agm006114097 · Space group: R-3 (#148)

Basic Information

Formula
Cs6UCl12
Alex-ID
agm006114097
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
950.65
ų
Cell a
9.8447
Å
Cell b
9.8447
Å
Cell c
9.8447
Å
α angle
87.13
°
β angle
87.13
°
γ angle
87.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6UCl12
Cs
6.00 · 31.6%
U
1.00 · 5.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-2.1028
eV/atom
Corrected total energy
-71.4258
eV
Raw total energy
-71.4258
eV

Electronic Structure

Indirect band gap
0.0785
eV
Direct band gap
0.0785
eV
DOS at Fermi level
44.0521
Total magnetisation
1.4268
μB

Additional Information

Prototype ID

AB6C12_56_spg148

Decomposition

CsUCl6 CsCl3 CsCl

Computed at

2023-08-25 19:46:32.950902

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: agm006114097).

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 agm006114097
data_agm006114097
_cell_length_a     9.84466
_cell_length_b     9.84465
_cell_length_c     9.84465
_cell_angle_alpha  87.13161
_cell_angle_beta   87.13161
_cell_angle_gamma  87.13161
_cell_volume       950.64559
_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 0.99902 0.24684 0.51416 1.00000
  Cs2 Cs 0.75316 0.48584 0.00098 1.00000
  Cs3 Cs 0.48584 0.00098 0.75316 1.00000
  Cs4 Cs 0.00098 0.75316 0.48584 1.00000
  Cs5 Cs 0.24684 0.51416 0.99902 1.00000
  Cs6 Cs 0.51416 0.99902 0.24684 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.25646 0.99626 0.50091 1.00000
  Cl2 Cl 0.99626 0.50091 0.25646 1.00000
  Cl3 Cl 0.50091 0.25646 0.99626 1.00000
  Cl4 Cl 0.74354 0.00374 0.49909 1.00000
  Cl5 Cl 0.00374 0.49909 0.74354 1.00000
  Cl6 Cl 0.49909 0.74354 0.00374 1.00000
  Cl7 Cl 0.09473 0.83511 0.83169 1.00000
  Cl8 Cl 0.16831 0.90527 0.16489 1.00000
  Cl9 Cl 0.16489 0.16831 0.90527 1.00000
  Cl10 Cl 0.90527 0.16489 0.16831 1.00000
  Cl11 Cl 0.83169 0.09473 0.83511 1.00000
  Cl12 Cl 0.83511 0.83169 0.09473 1.00000
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