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Li(PuI3)2

Alexandria ALEX

Alex-ID: agm097927367 · Space group: P1 (#1)

Basic Information

Formula
Li(PuI3)2
Alex-ID
agm097927367
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
522.23
ų
Cell a
6.4007
Å
Cell b
8.6876
Å
Cell c
9.3942
Å
α angle
89.59
°
β angle
90.00
°
γ angle
91.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PuI3)2
Li
1.00 · 11.1%
Pu
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-1.0763
eV/atom
Corrected total energy
-49.5656
eV
Raw total energy
-49.5656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
29.2768
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB2C6_2796_spg162

Decomposition

Li(PuI3)2

Computed at

2025-04-07 03:18:42

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: agm097927367).

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 agm097927367
data_agm097927367
_cell_length_a     6.40075
_cell_length_b     8.68761
_cell_length_c     9.39417
_cell_angle_alpha  89.58690
_cell_angle_beta   90.00300
_cell_angle_gamma  91.33069
_cell_volume       522.22918
_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
  Li1 Li 0.50779 0.27839 0.74999 1.00000
  Pu1 Pu 0.88951 0.27174 0.01251 1.00000
  Pu2 Pu 0.88997 0.28365 0.48753 1.00000
  I1 I 0.38333 0.26427 0.02058 1.00000
  I2 I 0.38424 0.29093 0.47933 1.00000
  I3 I 0.82694 0.04448 0.74678 1.00000
  I4 I 0.88053 0.02814 0.25723 1.00000
  I5 I 0.84164 0.51116 0.75322 1.00000
  I6 I 0.89606 0.52723 0.24284 1.00000
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