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PuCoSe2ClO6

Alexandria ALEX

Alex-ID: agm010903643 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
PuCoSe2ClO6
Alex-ID
agm010903643
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
359.55
ų
Cell a
7.0720
Å
Cell b
7.3032
Å
Cell c
8.1307
Å
α angle
86.95
°
β angle
108.02
°
γ angle
115.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCoSe2ClO6
Pu
2.00 · 9.1%
Co
2.00 · 9.1%
Se
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-1.7812
eV/atom
Corrected total energy
-158.0665
eV
Raw total energy
-145.8910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
20.4490
Total magnetisation
-4.0000
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Pu(SeO3)2 Co2SeCl2O3 PuO2 Se

Computed at

2024-04-10 04:15:40.247637

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: agm010903643).

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 agm010903643
data_agm010903643
_cell_length_a     7.07201
_cell_length_b     7.30321
_cell_length_c     8.13075
_cell_angle_alpha  86.95207
_cell_angle_beta   108.01808
_cell_angle_gamma  115.28806
_cell_volume       359.55141
_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
  Pu1 Pu 0.82045 0.17201 0.46527 1.00000
  Pu2 Pu 0.17955 0.82799 0.53473 1.00000
  Co1 Co 0.20052 0.90098 0.02687 1.00000
  Co2 Co 0.79948 0.09902 0.97313 1.00000
  Se1 Se 0.83179 0.52434 0.16780 1.00000
  Se2 Se 0.16821 0.47566 0.83220 1.00000
  Se3 Se 0.70268 0.73898 0.68706 1.00000
  Se4 Se 0.29732 0.26102 0.31294 1.00000
  Cl1 Cl 0.43260 0.13241 0.84179 1.00000
  Cl2 Cl 0.56740 0.86759 0.15821 1.00000
  O1 O 0.10478 0.68230 0.82609 1.00000
  O2 O 0.18035 0.48273 0.62186 1.00000
  O3 O 0.45560 0.12969 0.39572 1.00000
  O4 O 0.89522 0.31770 0.17391 1.00000
  O5 O 0.09806 0.11044 0.40660 1.00000
  O6 O 0.17598 0.15814 0.09900 1.00000
  O7 O 0.09334 0.72811 0.21661 1.00000
  O8 O 0.81965 0.51727 0.37814 1.00000
  O9 O 0.90666 0.27189 0.78339 1.00000
  O10 O 0.54440 0.87031 0.60428 1.00000
  O11 O 0.82402 0.84186 0.90100 1.00000
  O12 O 0.90194 0.88956 0.59340 1.00000
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