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Pu(OF3)2

Alexandria ALEX

Alex-ID: agm005771990 · Space group: C2/c (#15)

Basic Information

Formula
Pu(OF3)2
Alex-ID
agm005771990
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
261.71
ų
Cell a
5.2129
Å
Cell b
9.4372
Å
Cell c
9.4372
Å
α angle
34.35
°
β angle
92.51
°
γ angle
92.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(OF3)2
Pu
2.00 · 11.1%
O
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4879
eV/atom
Formation energy
-2.0836
eV/atom
Corrected total energy
-103.0477
eV
Raw total energy
-100.2385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
18.1332
Total magnetisation
11.8419
μB

Additional Information

Prototype ID

AB2C6_2981_spg15

Decomposition

PuF5 O2F

Computed at

2023-07-09 02:56:40.503088

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: agm005771990).

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 agm005771990
data_agm005771990
_cell_length_a     5.21288
_cell_length_b     9.43721
_cell_length_c     9.43721
_cell_angle_alpha  34.35449
_cell_angle_beta   92.50999
_cell_angle_gamma  92.51000
_cell_volume       261.71414
_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 0.25059 0.74941 1.00000
  Pu2 Pu 0.75000 0.74941 0.25059 1.00000
  O1 O 0.26838 0.66560 0.77499 1.00000
  O2 O 0.23162 0.22501 0.33440 1.00000
  O3 O 0.73162 0.33440 0.22501 1.00000
  O4 O 0.76838 0.77499 0.66560 1.00000
  F1 F 0.44946 0.61833 0.50895 1.00000
  F2 F 0.05054 0.49105 0.38167 1.00000
  F3 F 0.55054 0.38167 0.49105 1.00000
  F4 F 0.94946 0.50895 0.61833 1.00000
  F5 F 0.78028 0.93853 0.41790 1.00000
  F6 F 0.71972 0.58210 0.06147 1.00000
  F7 F 0.21972 0.06147 0.58210 1.00000
  F8 F 0.28028 0.41790 0.93853 1.00000
  F9 F 0.44099 0.88530 0.98489 1.00000
  F10 F 0.05901 0.01511 0.11470 1.00000
  F11 F 0.55901 0.11470 0.01511 1.00000
  F12 F 0.94099 0.98489 0.88530 1.00000
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