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PuI4

Alexandria ALEX

Alex-ID: agm005544409 · Space group: P2/c (#13)

Basic Information

Formula
PuI4
Alex-ID
agm005544409
Elements
2
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
510.77
ų
Cell a
7.7279
Å
Cell b
7.8397
Å
Cell c
8.9677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuI4
Pu
2.00 · 20.0%
I
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.8360
eV/atom
Corrected total energy
-49.4247
eV
Raw total energy
-49.4247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
20.3629
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

AB4_12_spg13

Decomposition

PuI3 I

Computed at

2023-05-29 00:43:19.412887

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: agm005544409).

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 agm005544409
data_agm005544409
_cell_length_a     7.72786
_cell_length_b     7.83966
_cell_length_c     8.96767
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  109.92676
_cell_volume       510.76750
_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 1.00000 0.86617 1.00000
  Pu2 Pu 0.75000 0.00000 0.13383 1.00000
  I1 I 0.96560 0.24852 0.35853 1.00000
  I2 I 0.50085 0.77198 0.88552 1.00000
  I3 I 0.49915 0.22802 0.11448 1.00000
  I4 I 0.03440 0.75148 0.64147 1.00000
  I5 I 0.99915 0.22802 0.88552 1.00000
  I6 I 0.46560 0.24852 0.64147 1.00000
  I7 I 0.53440 0.75148 0.35853 1.00000
  I8 I 0.00085 0.77198 0.11448 1.00000
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