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Cs5Pu2F12

Alexandria ALEX

Alex-ID: agm005644507 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Pu2F12
Alex-ID
agm005644507
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
428.53
ų
Cell a
7.5348
Å
Cell b
8.2664
Å
Cell c
8.2664
Å
α angle
60.56
°
β angle
75.28
°
γ angle
75.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Pu2F12
Cs
5.00 · 26.3%
Pu
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-3.4255
eV/atom
Corrected total energy
-115.0779
eV
Raw total energy
-115.0779
eV

Electronic Structure

Indirect band gap
0.0147
eV
Direct band gap
0.0150
eV
DOS at Fermi level
22.0301
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A2B5C12_120_spg12

Decomposition

Cs2PuF6 Cs3PuF6

Computed at

2023-06-23 06:46:22.260555

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: agm005644507).

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 agm005644507
data_agm005644507
_cell_length_a     7.53475
_cell_length_b     8.26639
_cell_length_c     8.26639
_cell_angle_alpha  60.55584
_cell_angle_beta   75.28193
_cell_angle_gamma  75.28194
_cell_volume       428.52817
_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
  Cs1 Cs 0.05983 0.24624 0.24624 1.00000
  Cs2 Cs 0.53900 0.33321 0.33321 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.46100 0.66679 0.66679 1.00000
  Cs5 Cs 0.94017 0.75376 0.75376 1.00000
  Pu1 Pu 1.00000 0.74984 0.25016 1.00000
  Pu2 Pu 0.00000 0.25016 0.74984 1.00000
  F1 F 0.11933 0.04037 0.04037 1.00000
  F2 F 0.22302 0.06176 0.64774 1.00000
  F3 F 0.22302 0.64774 0.06176 1.00000
  F4 F 0.80029 0.19831 0.61757 1.00000
  F5 F 0.80029 0.61757 0.19831 1.00000
  F6 F 0.85129 0.56638 0.56638 1.00000
  F7 F 0.14871 0.43362 0.43362 1.00000
  F8 F 0.19971 0.80169 0.38243 1.00000
  F9 F 0.19971 0.38243 0.80169 1.00000
  F10 F 0.77698 0.93824 0.35226 1.00000
  F11 F 0.77698 0.35226 0.93824 1.00000
  F12 F 0.88067 0.95963 0.95963 1.00000
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