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CsPu(FeCl4)2

Alexandria ALEX

Alex-ID: agm004886121 · Space group: C2/m (#12)

Basic Information

Formula
CsPu(FeCl4)2
Alex-ID
agm004886121
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.95
ų
Cell a
6.5571
Å
Cell b
6.5571
Å
Cell c
10.4371
Å
α angle
85.39
°
β angle
85.39
°
γ angle
68.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPu(FeCl4)2
Cs
1.00 · 8.3%
Pu
1.00 · 8.3%
Fe
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-1.6948
eV/atom
Corrected total energy
-62.4824
eV
Raw total energy
-62.4824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
23.4314
Total magnetisation
13.3530
μB

Additional Information

Prototype ID

ABC2D8_445_spg12

Decomposition

CsFeCl4 PuCl3 Fe FeCl2

Computed at

2022-12-23 07:55:05.425951

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: agm004886121).

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 agm004886121
data_agm004886121
_cell_length_a     6.55709
_cell_length_b     6.55709
_cell_length_c     10.43708
_cell_angle_alpha  85.38989
_cell_angle_beta   85.38989
_cell_angle_gamma  68.64561
_cell_volume       415.95457
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.61558 0.61558 0.21444 1.00000
  Fe2 Fe 0.38442 0.38442 0.78556 1.00000
  Cl1 Cl 0.76398 0.26082 0.79934 1.00000
  Cl2 Cl 0.74484 0.74484 0.02561 1.00000
  Cl3 Cl 0.68609 0.68609 0.40659 1.00000
  Cl4 Cl 0.31391 0.31391 0.59341 1.00000
  Cl5 Cl 0.25516 0.25516 0.97439 1.00000
  Cl6 Cl 0.26082 0.76398 0.79934 1.00000
  Cl7 Cl 0.73918 0.23602 0.20066 1.00000
  Cl8 Cl 0.23602 0.73918 0.20066 1.00000
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