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Cs2Pu3ClF12

Alexandria ALEX

Alex-ID: agm004498337 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Pu3ClF12
Alex-ID
agm004498337
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
395.13
ų
Cell a
7.9089
Å
Cell b
7.9089
Å
Cell c
7.9089
Å
α angle
65.99
°
β angle
65.99
°
γ angle
65.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pu3ClF12
Cs
2.00 · 11.1%
Pu
3.00 · 16.7%
Cl
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-3.5282
eV/atom
Corrected total energy
-126.5159
eV
Raw total energy
-126.5159
eV

Electronic Structure

Indirect band gap
0.0356
eV
Direct band gap
0.0412
eV
DOS at Fermi level
16.5594
Total magnetisation
12.9369
μB

Additional Information

Prototype ID

AB2C3D12_107_spg166

Decomposition

CsPuF5 Pu2F7 CsPu2F8 Cs2Pu(Cl2F)2

Computed at

2022-06-19 09:13:13.968733

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: agm004498337).

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 agm004498337
data_agm004498337
_cell_length_a     7.90892
_cell_length_b     7.90892
_cell_length_c     7.90892
_cell_angle_alpha  65.98549
_cell_angle_beta   65.98549
_cell_angle_gamma  65.98549
_cell_volume       395.12986
_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 0.60724 0.60724 0.60724 1.00000
  Cs2 Cs 0.39276 0.39276 0.39276 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.28949 0.28949 0.88064 1.00000
  F2 F 0.84681 0.84681 0.48744 1.00000
  F3 F 0.48744 0.84681 0.84681 1.00000
  F4 F 0.88064 0.28949 0.28949 1.00000
  F5 F 0.84681 0.48744 0.84681 1.00000
  F6 F 0.28949 0.88064 0.28949 1.00000
  F7 F 0.71051 0.71051 0.11936 1.00000
  F8 F 0.15319 0.15319 0.51256 1.00000
  F9 F 0.51256 0.15319 0.15319 1.00000
  F10 F 0.11936 0.71051 0.71051 1.00000
  F11 F 0.15319 0.51256 0.15319 1.00000
  F12 F 0.71051 0.11936 0.71051 1.00000
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