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CsPuCoCl6

Alexandria ALEX

Alex-ID: agm005100366 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsPuCoCl6
Alex-ID
agm005100366
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
311.63
ų
Cell a
6.7937
Å
Cell b
6.7742
Å
Cell c
7.8116
Å
α angle
90.20
°
β angle
90.11
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPuCoCl6
Cs
1.00 · 11.1%
Pu
1.00 · 11.1%
Co
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-1.8723
eV/atom
Corrected total energy
-46.6864
eV
Raw total energy
-46.6864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
10.5423
Total magnetisation
-7.6102
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs2PuCl6 PuCl3 Co CoCl2

Computed at

2022-08-12 13:24:26.576889

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: agm005100366).

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 agm005100366
data_agm005100366
_cell_length_a     6.79367
_cell_length_b     6.77423
_cell_length_c     7.81156
_cell_angle_alpha  90.20002
_cell_angle_beta   90.10800
_cell_angle_gamma  60.09450
_cell_volume       311.63256
_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 0.99979 0.00009 0.99999 1.00000
  Pu1 Pu 0.33266 0.33364 0.49999 1.00000
  Co1 Co 0.66562 0.66724 0.50000 1.00000
  Cl1 Cl 0.97471 0.38967 0.31097 1.00000
  Cl2 Cl 0.38414 0.97441 0.68624 1.00000
  Cl3 Cl 0.64195 0.38273 0.68617 1.00000
  Cl4 Cl 0.97474 0.63556 0.68900 1.00000
  Cl5 Cl 0.38416 0.64140 0.31373 1.00000
  Cl6 Cl 0.64198 0.97531 0.31382 1.00000
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