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Pu(ClO)2

Alexandria ALEX

Alex-ID: agm005952014 · Space group: P-1 (#2)

Basic Information

Formula
Pu(ClO)2
Alex-ID
agm005952014
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.23
ų
Cell a
6.8981
Å
Cell b
9.7113
Å
Cell c
8.6860
Å
α angle
132.29
°
β angle
133.71
°
γ angle
74.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(ClO)2
Pu
2.00 · 20.0%
Cl
4.00 · 40.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-2.2644
eV/atom
Corrected total energy
-76.1563
eV
Raw total energy
-73.3472
eV

Electronic Structure

Indirect band gap
0.1156
eV
Direct band gap
0.1210
eV
DOS at Fermi level
4.9205
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2_2888_spg2

Decomposition

PuCl4O PuO3

Computed at

2023-08-04 12:05:05.399864

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: agm005952014).

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 agm005952014
data_agm005952014
_cell_length_a     6.89806
_cell_length_b     9.71126
_cell_length_c     8.68600
_cell_angle_alpha  132.28538
_cell_angle_beta   133.70991
_cell_angle_gamma  74.72481
_cell_volume       288.23334
_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 0.90629 0.13262 0.91515 1.00000
  Pu2 Pu 0.09371 0.86738 0.08485 1.00000
  Cl1 Cl 0.88042 0.47202 0.15581 1.00000
  Cl2 Cl 0.11958 0.52798 0.84419 1.00000
  Cl3 Cl 0.63136 0.02562 0.40101 1.00000
  Cl4 Cl 0.36864 0.97438 0.59899 1.00000
  O1 O 0.94245 0.86495 0.77134 1.00000
  O2 O 0.74355 0.76289 0.90733 1.00000
  O3 O 0.25645 0.23711 0.09267 1.00000
  O4 O 0.05755 0.13505 0.22866 1.00000
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