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Pu5Se5F2

Alexandria ALEX

Alex-ID: agm003373545 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Se5F2
Alex-ID
agm003373545
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.29
ų
Cell a
4.0577
Å
Cell b
6.8952
Å
Cell c
11.4080
Å
α angle
106.49
°
β angle
90.00
°
γ angle
107.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Se5F2
Pu
5.00 · 41.7%
Se
5.00 · 41.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
-1.8972
eV/atom
Corrected total energy
-114.7202
eV
Raw total energy
-114.7202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
50.2641
Total magnetisation
5.8619
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

PuSe Pu3Se4 PuF3

Computed at

2022-02-08 19:58:32.589083

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: agm003373545).

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 agm003373545
data_agm003373545
_cell_length_a     4.05770
_cell_length_b     6.89524
_cell_length_c     11.40796
_cell_angle_alpha  106.48565
_cell_angle_beta   90.00000
_cell_angle_gamma  107.11193
_cell_volume       291.29488
_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 0.10791 0.21581 0.40261 1.00000
  Pu2 Pu 0.67943 0.35887 0.80262 1.00000
  Pu3 Pu 0.32057 0.64113 0.19738 1.00000
  Pu4 Pu 0.89209 0.78419 0.59739 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.65998 0.31996 0.05588 1.00000
  Se3 Se 0.74575 0.49151 0.35272 1.00000
  Se4 Se 0.25425 0.50849 0.64728 1.00000
  Se5 Se 0.34002 0.68004 0.94412 1.00000
  F1 F 0.03995 0.07989 0.79404 1.00000
  F2 F 0.96005 0.92011 0.20596 1.00000
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