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Cs4PuCl12

Alexandria ALEX

Alex-ID: agm099596368 · Space group: Cm (#8)

Basic Information

Formula
Cs4PuCl12
Alex-ID
agm099596368
Elements
3
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
690.36
ų
Cell a
5.4134
Å
Cell b
11.3223
Å
Cell c
11.3191
Å
α angle
89.59
°
β angle
93.98
°
γ angle
86.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PuCl12
Cs
4.00 · 23.5%
Pu
1.00 · 5.9%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-1.8689
eV/atom
Corrected total energy
-64.5746
eV
Raw total energy
-64.5746
eV

Electronic Structure

Indirect band gap
0.0199
eV
Direct band gap
0.0374
eV
DOS at Fermi level
13.7512
Total magnetisation
3.9974
μB

Additional Information

Prototype ID

AB4C12_1078_spg1

Decomposition

CsCl3 Cs2PuCl6

Computed at

2025-04-21 20:56:07

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: agm099596368).

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 agm099596368
data_agm099596368
_cell_length_a     5.41339
_cell_length_b     11.32226
_cell_length_c     11.31913
_cell_angle_alpha  89.59077
_cell_angle_beta   93.97970
_cell_angle_gamma  85.99543
_cell_volume       690.35737
_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 0.35519 0.08718 0.91285 1.00000
  Cs2 Cs 0.81160 0.49559 0.94381 1.00000
  Cs3 Cs 0.81203 0.05586 0.50438 1.00000
  Cs4 Cs 0.75526 0.45377 0.54594 1.00000
  Pu1 Pu 0.49057 0.75948 0.24051 1.00000
  Cl1 Cl 0.46261 0.76297 0.01481 1.00000
  Cl2 Cl 0.90755 0.22952 0.09901 1.00000
  Cl3 Cl 0.52639 0.76205 0.46771 1.00000
  Cl4 Cl 0.26937 0.25706 0.48118 1.00000
  Cl5 Cl 0.46252 0.98513 0.23698 1.00000
  Cl6 Cl 0.52657 0.53233 0.23794 1.00000
  Cl7 Cl 0.90739 0.90121 0.77075 1.00000
  Cl8 Cl 0.26896 0.51911 0.74248 1.00000
  Cl9 Cl 0.99133 0.75723 0.24285 1.00000
  Cl10 Cl 0.07667 0.24655 0.28352 1.00000
  Cl11 Cl 0.07641 0.71672 0.75338 1.00000
  Cl12 Cl 0.79959 0.22823 0.77190 1.00000
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