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PuI2

Alexandria ALEX

Alex-ID: agm010217348 · Space group: C2/m (#12)

Basic Information

Formula
PuI2
Alex-ID
agm010217348
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.52
ų
Cell a
7.9074
Å
Cell b
7.9074
Å
Cell c
9.8415
Å
α angle
53.32
°
β angle
126.68
°
γ angle
150.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuI2
Pu
2.00 · 33.3%
I
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-1.0434
eV/atom
Corrected total energy
-41.1245
eV
Raw total energy
-41.1245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
20.8737
Total magnetisation
-12.0000
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

PuI2

Computed at

2025-04-16 15:22:42

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: agm010217348).

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 agm010217348
data_agm010217348
_cell_length_a     7.90736
_cell_length_b     7.90736
_cell_length_c     9.84149
_cell_angle_alpha  53.32270
_cell_angle_beta   126.67730
_cell_angle_gamma  150.18286
_cell_volume       240.52231
_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 0.86548 0.13452 0.45097 1.00000
  Pu2 Pu 0.13452 0.86548 0.54903 1.00000
  I1 I 0.43055 0.56945 0.26026 1.00000
  I2 I 0.56945 0.43055 0.73974 1.00000
  I3 I 0.83739 0.16261 0.74762 1.00000
  I4 I 0.16261 0.83739 0.25238 1.00000
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