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Pu(BrO3)2

Alexandria ALEX

Alex-ID: agm005684696 · Space group: C2/c (#15)

Basic Information

Formula
Pu(BrO3)2
Alex-ID
agm005684696
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
430.41
ų
Cell a
6.5720
Å
Cell b
8.3247
Å
Cell c
8.3247
Å
α angle
72.99
°
β angle
97.05
°
γ angle
97.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(BrO3)2
Pu
2.00 · 11.1%
Br
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2220
eV/atom
Formation energy
-1.2869
eV/atom
Corrected total energy
-118.0174
eV
Raw total energy
-109.5899
eV

Electronic Structure

Indirect band gap
0.1591
eV
Direct band gap
0.1744
eV
DOS at Fermi level
11.1452
Total magnetisation
3.5556
μB

Additional Information

Prototype ID

AB2C6_3007_spg15

Decomposition

Br2O PuO3 BrO4

Computed at

2023-07-09 09:05:17.343582

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: agm005684696).

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 agm005684696
data_agm005684696
_cell_length_a     6.57198
_cell_length_b     8.32473
_cell_length_c     8.32473
_cell_angle_alpha  72.98537
_cell_angle_beta   97.04590
_cell_angle_gamma  97.04592
_cell_volume       430.41176
_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 0.07617 0.92383 1.00000
  Pu2 Pu 0.75000 0.92383 0.07617 1.00000
  Br1 Br 0.19401 0.66555 0.66687 1.00000
  Br2 Br 0.30599 0.33313 0.33445 1.00000
  Br3 Br 0.80599 0.33445 0.33313 1.00000
  Br4 Br 0.69401 0.66687 0.66555 1.00000
  O1 O 0.45525 0.73800 0.53823 1.00000
  O2 O 0.04475 0.46177 0.26200 1.00000
  O3 O 0.54475 0.26200 0.46177 1.00000
  O4 O 0.95525 0.53823 0.73800 1.00000
  O5 O 0.87161 0.88177 0.28966 1.00000
  O6 O 0.62839 0.71034 0.11823 1.00000
  O7 O 0.12839 0.11823 0.71034 1.00000
  O8 O 0.37161 0.28966 0.88177 1.00000
  O9 O 0.08491 0.87244 0.98353 1.00000
  O10 O 0.41509 0.01647 0.12756 1.00000
  O11 O 0.91509 0.12756 0.01647 1.00000
  O12 O 0.58491 0.98353 0.87244 1.00000
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