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PuICl2

Alexandria ALEX

Alex-ID: agm005709111 · Space group: Cc (#9)

Basic Information

Formula
PuICl2
Alex-ID
agm005709111
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
293.30
ų
Cell a
7.1021
Å
Cell b
7.1021
Å
Cell c
7.7235
Å
α angle
93.12
°
β angle
115.74
°
γ angle
117.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuICl2
Pu
2.00 · 25.0%
I
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-1.8864
eV/atom
Corrected total energy
-51.8704
eV
Raw total energy
-51.8704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
23.3435
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2_844_spg9

Decomposition

PuI3 PuCl3

Computed at

2023-07-11 22:32:19.838767

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: agm005709111).

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 agm005709111
data_agm005709111
_cell_length_a     7.10208
_cell_length_b     7.10208
_cell_length_c     7.72347
_cell_angle_alpha  93.12433
_cell_angle_beta   115.74338
_cell_angle_gamma  117.92948
_cell_volume       293.29510
_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 0.05051 0.24982 0.84702 1.00000
  Pu2 Pu 0.09720 0.79651 0.34702 1.00000
  I1 I 0.88205 0.51859 0.58524 1.00000
  I2 I 0.56666 0.70319 0.08524 1.00000
  Cl1 Cl 0.20092 0.15678 0.60290 1.00000
  Cl2 Cl 0.56642 0.89593 0.60120 1.00000
  Cl3 Cl 0.94611 0.40197 0.10290 1.00000
  Cl4 Cl 0.20527 0.03478 0.10120 1.00000
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