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Pu(ClO3)2

Alexandria ALEX

Alex-ID: agm005684775 · Space group: C2/c (#15)

Basic Information

Formula
Pu(ClO3)2
Alex-ID
agm005684775
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
405.91
ų
Cell a
6.2216
Å
Cell b
8.5062
Å
Cell c
8.5062
Å
α angle
64.96
°
β angle
94.71
°
γ angle
94.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(ClO3)2
Pu
2.00 · 11.1%
Cl
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2179
eV/atom
Formation energy
-1.4403
eV/atom
Corrected total energy
-119.1026
eV
Raw total energy
-110.6751
eV

Electronic Structure

Indirect band gap
0.0305
eV
Direct band gap
0.0305
eV
DOS at Fermi level
8.2774
Total magnetisation
4.7199
μB

Additional Information

Prototype ID

AB2C6_3014_spg15

Decomposition

ClO2 PuO3 Cl2O

Computed at

2023-07-09 07:48:31.610621

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: agm005684775).

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 agm005684775
data_agm005684775
_cell_length_a     6.22159
_cell_length_b     8.50624
_cell_length_c     8.50624
_cell_angle_alpha  64.95841
_cell_angle_beta   94.71394
_cell_angle_gamma  94.71400
_cell_volume       405.91462
_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 0.25000 0.09261 0.90739 1.00000
  Pu2 Pu 0.75000 0.90739 0.09261 1.00000
  Cl1 Cl 0.24966 0.76121 0.64356 1.00000
  Cl2 Cl 0.25034 0.35644 0.23879 1.00000
  Cl3 Cl 0.75034 0.23879 0.35644 1.00000
  Cl4 Cl 0.74966 0.64356 0.76121 1.00000
  O1 O 0.45105 0.78365 0.53503 1.00000
  O2 O 0.04895 0.46497 0.21635 1.00000
  O3 O 0.54895 0.21635 0.46497 1.00000
  O4 O 0.95105 0.53503 0.78365 1.00000
  O5 O 0.86699 0.84841 0.31107 1.00000
  O6 O 0.63301 0.68893 0.15159 1.00000
  O7 O 0.13301 0.15159 0.68893 1.00000
  O8 O 0.36699 0.31107 0.84841 1.00000
  O9 O 0.09209 0.87818 0.98224 1.00000
  O10 O 0.40791 0.01776 0.12182 1.00000
  O11 O 0.90791 0.12182 0.01776 1.00000
  O12 O 0.59209 0.98224 0.87818 1.00000
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