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Pu2I3O

Alexandria ALEX

Alex-ID: agm005691558 · Space group: C2/m (#12)

Basic Information

Formula
Pu2I3O
Alex-ID
agm005691558
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.44
ų
Cell a
4.1002
Å
Cell b
10.7004
Å
Cell c
10.4255
Å
α angle
72.52
°
β angle
78.66
°
γ angle
78.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2I3O
Pu
4.00 · 33.3%
I
6.00 · 50.0%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-1.7687
eV/atom
Corrected total energy
-97.7692
eV
Raw total energy
-96.3646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
29.2827
Total magnetisation
22.0005
μB

Additional Information

Prototype ID

AB2C3_82_spg12

Decomposition

PuIO PuI2

Computed at

2023-08-24 05:06:11.933451

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: agm005691558).

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 agm005691558
data_agm005691558
_cell_length_a     4.10025
_cell_length_b     10.70037
_cell_length_c     10.42550
_cell_angle_alpha  72.51838
_cell_angle_beta   78.66317
_cell_angle_gamma  78.94394
_cell_volume       423.44169
_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 0.87236 0.27017 0.98488 1.00000
  Pu2 Pu 0.12764 0.72983 0.01512 1.00000
  Pu3 Pu 0.56817 0.04059 0.82308 1.00000
  Pu4 Pu 0.43183 0.95941 0.17692 1.00000
  I1 I 0.03314 0.26122 0.67222 1.00000
  I2 I 0.96686 0.73878 0.32778 1.00000
  I3 I 0.67023 0.49585 0.16408 1.00000
  I4 I 0.32977 0.50415 0.83592 1.00000
  I5 I 0.78608 0.12252 0.30513 1.00000
  I6 I 0.21392 0.87748 0.69487 1.00000
  O1 O 0.43030 0.14495 0.99421 1.00000
  O2 O 0.56970 0.85505 0.00579 1.00000
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