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Cs2PuCl5F

Alexandria ALEX

Alex-ID: agm017996780 · Space group: I4mm (#107)

Basic Information

Formula
Cs2PuCl5F
Alex-ID
agm017996780
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
314.84
ų
Cell a
7.5915
Å
Cell b
7.5915
Å
Cell c
7.5915
Å
α angle
118.78
°
β angle
118.78
°
γ angle
92.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuCl5F
Cs
2.00 · 22.2%
Pu
1.00 · 11.1%
Cl
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-2.5168
eV/atom
Corrected total energy
-46.3856
eV
Raw total energy
-46.3856
eV

Electronic Structure

Indirect band gap
0.4358
eV
Direct band gap
0.4358
eV
DOS at Fermi level
2.6239
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Cs2PuCl6 Cs2Pu(Cl2F)2

Computed at

2024-12-10 19:26:18

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: agm017996780).

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 agm017996780
data_agm017996780
_cell_length_a     7.59146
_cell_length_b     7.59146
_cell_length_c     7.59146
_cell_angle_alpha  118.77629
_cell_angle_beta   118.77629
_cell_angle_gamma  92.13292
_cell_volume       314.84310
_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 0.24548 0.74548 0.50000 1.00000
  Cs2 Cs 0.74548 0.24548 0.50000 1.00000
  Pu1 Pu 0.99382 0.99382 0.00000 1.00000
  Cl1 Cl 0.23434 0.23434 0.47913 1.00000
  Cl2 Cl 0.75520 0.75520 0.52087 1.00000
  Cl3 Cl 0.75520 0.23434 0.00000 1.00000
  Cl4 Cl 0.23434 0.75520 0.00000 1.00000
  Cl5 Cl 0.24029 0.24029 0.00000 1.00000
  F1 F 0.79665 0.79665 0.00000 1.00000
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