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Pu(BO3)2

Alexandria ALEX

Alex-ID: agm005708538 · Space group: C2/c (#15)

Basic Information

Formula
Pu(BO3)2
Alex-ID
agm005708538
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.66
ų
Cell a
4.7051
Å
Cell b
7.5210
Å
Cell c
7.5210
Å
α angle
80.64
°
β angle
112.64
°
γ angle
112.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(BO3)2
Pu
2.00 · 11.1%
B
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-2.7700
eV/atom
Corrected total energy
-164.7326
eV
Raw total energy
-156.3051
eV

Electronic Structure

Indirect band gap
0.2568
eV
Direct band gap
0.2962
eV
DOS at Fermi level
3.6045
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_1818_spg15

Decomposition

PuO3 B2O3

Computed at

2023-07-06 12:21:02.395816

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: agm005708538).

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 agm005708538
data_agm005708538
_cell_length_a     4.70506
_cell_length_b     7.52096
_cell_length_c     7.52096
_cell_angle_alpha  80.64333
_cell_angle_beta   112.64311
_cell_angle_gamma  112.64310
_cell_volume       226.66203
_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 0.74969 0.25031 1.00000
  Pu2 Pu 0.75000 0.25031 0.74969 1.00000
  B1 B 0.18679 0.29338 0.22321 1.00000
  B2 B 0.31321 0.77679 0.70662 1.00000
  B3 B 0.81321 0.70662 0.77679 1.00000
  B4 B 0.68679 0.22321 0.29338 1.00000
  O1 O 0.49692 0.29354 0.35538 1.00000
  O2 O 0.00308 0.64462 0.70646 1.00000
  O3 O 0.50308 0.70646 0.64462 1.00000
  O4 O 0.99692 0.35538 0.29354 1.00000
  O5 O 0.93566 0.15195 0.64352 1.00000
  O6 O 0.56434 0.35648 0.84805 1.00000
  O7 O 0.06434 0.84805 0.35648 1.00000
  O8 O 0.43566 0.64352 0.15195 1.00000
  O9 O 0.08836 0.24204 0.04075 1.00000
  O10 O 0.41164 0.95925 0.75796 1.00000
  O11 O 0.91164 0.75796 0.95925 1.00000
  O12 O 0.58836 0.04075 0.24204 1.00000
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