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Pu3I3Cl5

Alexandria ALEX

Alex-ID: agm005687300 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pu3I3Cl5
Alex-ID
agm005687300
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
411.93
ų
Cell a
6.1860
Å
Cell b
8.7688
Å
Cell c
8.7688
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3I3Cl5
Pu
3.00 · 27.3%
I
3.00 · 27.3%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-1.8339
eV/atom
Corrected total energy
-74.0886
eV
Raw total energy
-74.0886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
41.0754
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

A3B3C5_63_spg189

Decomposition

Pu2Cl5 PuI3

Computed at

2023-06-22 22:28:30.684970

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: agm005687300).

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 agm005687300
data_agm005687300
_cell_length_a     6.18605
_cell_length_b     8.76878
_cell_length_c     8.76878
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.92862
_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 0.50000 0.64196 1.00000 1.00000
  Pu2 Pu 0.50000 0.35804 0.35804 1.00000
  Pu3 Pu 0.50000 1.00000 0.64196 1.00000
  I1 I 0.00000 0.62504 0.00000 1.00000
  I2 I 0.00000 0.00000 0.62504 1.00000
  I3 I 0.00000 0.37496 0.37496 1.00000
  Cl1 Cl 0.50000 0.66667 0.33333 1.00000
  Cl2 Cl 0.50000 0.33333 0.66667 1.00000
  Cl3 Cl 0.50000 0.25602 0.00000 1.00000
  Cl4 Cl 0.50000 0.74398 0.74398 1.00000
  Cl5 Cl 0.50000 0.00000 0.25602 1.00000
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