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PuSe2(OF2)3

Alexandria ALEX

Alex-ID: agm004661663 · Space group: C2/m (#12)

Basic Information

Formula
PuSe2(OF2)3
Alex-ID
agm004661663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.61
ų
Cell a
7.6148
Å
Cell b
5.6926
Å
Cell c
9.4311
Å
α angle
107.60
°
β angle
143.93
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSe2(OF2)3
Pu
1.00 · 8.3%
Se
2.00 · 16.7%
O
3.00 · 25.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-2.3150
eV/atom
Corrected total energy
-72.4907
eV
Raw total energy
-70.3838
eV

Electronic Structure

Indirect band gap
0.1061
eV
Direct band gap
0.1457
eV
DOS at Fermi level
13.5492
Total magnetisation
3.9929
μB

Additional Information

Prototype ID

AB2C3D6_310_spg12

Decomposition

SeOF2 Pu4F15 Pu(OF)2 SeO2

Computed at

2022-07-02 05:18:54.913059

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: agm004661663).

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 agm004661663
data_agm004661663
_cell_length_a     7.61477
_cell_length_b     5.69258
_cell_length_c     9.43109
_cell_angle_alpha  107.60394
_cell_angle_beta   143.92646
_cell_angle_gamma  89.97979
_cell_volume       206.61111
_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 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.22997 0.67142 0.34280 1.00000
  Se2 Se 0.77003 0.32858 0.65720 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  F1 F 0.87546 0.37269 0.23167 1.00000
  F2 F 0.12454 0.62731 0.76833 1.00000
  F3 F 0.45897 0.86554 0.72978 1.00000
  F4 F 0.54103 0.13446 0.27022 1.00000
  F5 F 0.12423 0.14078 0.76896 1.00000
  F6 F 0.87577 0.85922 0.23104 1.00000
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