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CsPu3CCl6

Alexandria ALEX

Alex-ID: agm018317504 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsPu3CCl6
Alex-ID
agm018317504
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
632.19
ų
Cell a
8.5656
Å
Cell b
8.7247
Å
Cell c
9.4802
Å
α angle
91.07
°
β angle
116.75
°
γ angle
87.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPu3CCl6
Cs
2.00 · 9.1%
Pu
6.00 · 27.3%
C
2.00 · 9.1%
Cl
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.9392
eV/atom
Corrected total energy
-163.8606
eV
Raw total energy
-163.8606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
58.1028
Total magnetisation
-10.2654
μB

Additional Information

Prototype ID

ABC3D6_28_spg2

Decomposition

Pu2C2Cl CsCl CsPu2Cl6 Pu

Computed at

2025-04-03 10:41:56.970802

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: agm018317504).

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 agm018317504
data_agm018317504
_cell_length_a     8.56560
_cell_length_b     8.72470
_cell_length_c     9.48018
_cell_angle_alpha  91.06930
_cell_angle_beta   116.74544
_cell_angle_gamma  87.74824
_cell_volume       632.19065
_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 0.66113 0.50062 0.32323 1.00000
  Cs2 Cs 0.33887 0.49938 0.67677 1.00000
  Pu1 Pu 0.27206 0.08076 0.00038 1.00000
  Pu2 Pu 0.72794 0.91924 0.99962 1.00000
  Pu3 Pu 0.17748 0.00007 0.35653 1.00000
  Pu4 Pu 0.82252 0.99993 0.64347 1.00000
  Pu5 Pu 0.91463 0.26775 0.00021 1.00000
  Pu6 Pu 0.08537 0.73225 0.99979 1.00000
  C1 C 0.95776 0.99999 0.91515 1.00000
  C2 C 0.04224 0.00001 0.08485 1.00000
  Cl1 Cl 0.85512 0.90021 0.33115 1.00000
  Cl2 Cl 0.14488 0.09979 0.66885 1.00000
  Cl3 Cl 0.79278 0.59375 0.99998 1.00000
  Cl4 Cl 0.20722 0.40625 0.00002 1.00000
  Cl5 Cl 0.41330 0.78603 0.00024 1.00000
  Cl6 Cl 0.58670 0.21397 0.99976 1.00000
  Cl7 Cl 0.27081 0.69258 0.32666 1.00000
  Cl8 Cl 0.72919 0.30742 0.67334 1.00000
  Cl9 Cl 0.05333 0.30739 0.32702 1.00000
  Cl10 Cl 0.94667 0.69261 0.67298 1.00000
  Cl11 Cl 0.47395 0.10159 0.33167 1.00000
  Cl12 Cl 0.52605 0.89841 0.66833 1.00000
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