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Pu(ICl3)2

Alexandria ALEX

Alex-ID: agm005685886 · Space group: C2/c (#15)

Basic Information

Formula
Pu(ICl3)2
Alex-ID
agm005685886
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
790.52
ų
Cell a
7.7715
Å
Cell b
10.2780
Å
Cell c
10.2780
Å
α angle
80.10
°
β angle
80.70
°
γ angle
80.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(ICl3)2
Pu
2.00 · 11.1%
I
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-1.3401
eV/atom
Corrected total energy
-74.0326
eV
Raw total energy
-74.0326
eV

Electronic Structure

Indirect band gap
0.0470
eV
Direct band gap
0.0473
eV
DOS at Fermi level
22.8425
Total magnetisation
8.1357
μB

Additional Information

Prototype ID

AB2C6_1186_spg15

Decomposition

ICl PuCl4

Computed at

2023-07-06 21:54:31.681256

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: agm005685886).

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 agm005685886
data_agm005685886
_cell_length_a     7.77153
_cell_length_b     10.27799
_cell_length_c     10.27799
_cell_angle_alpha  80.10243
_cell_angle_beta   80.70181
_cell_angle_gamma  80.70181
_cell_volume       790.52129
_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 0.25000 0.06925 0.93075 1.00000
  Pu2 Pu 0.75000 0.93075 0.06925 1.00000
  I1 I 0.06950 0.63350 0.63386 1.00000
  I2 I 0.43050 0.36614 0.36650 1.00000
  I3 I 0.93050 0.36650 0.36614 1.00000
  I4 I 0.56950 0.63386 0.63350 1.00000
  Cl1 Cl 0.31911 0.76036 0.50788 1.00000
  Cl2 Cl 0.18089 0.49212 0.23964 1.00000
  Cl3 Cl 0.68089 0.23964 0.49212 1.00000
  Cl4 Cl 0.81911 0.50788 0.76036 1.00000
  Cl5 Cl 0.81448 0.90296 0.30270 1.00000
  Cl6 Cl 0.68552 0.69730 0.09704 1.00000
  Cl7 Cl 0.18552 0.09704 0.69730 1.00000
  Cl8 Cl 0.31448 0.30270 0.90296 1.00000
  Cl9 Cl 0.09448 0.84426 0.98188 1.00000
  Cl10 Cl 0.40552 0.01812 0.15574 1.00000
  Cl11 Cl 0.90552 0.15574 0.01812 1.00000
  Cl12 Cl 0.59448 0.98188 0.84426 1.00000
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