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Pu6IO8

Alexandria ALEX

Alex-ID: agm072445396 · Space group: R-3 (#148)

Basic Information

Formula
Pu6IO8
Alex-ID
agm072445396
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
307.42
ų
Cell a
6.7493
Å
Cell b
6.7493
Å
Cell c
6.7493
Å
α angle
90.49
°
β angle
90.49
°
γ angle
90.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6IO8
Pu
6.00 · 40.0%
I
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-3.0640
eV/atom
Corrected total energy
-173.1673
eV
Raw total energy
-167.5489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.0546
Total magnetisation
30.9957
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

PuIO Pu2O3 Pu

Computed at

2024-10-07 00:39:43.319602

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: agm072445396).

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 agm072445396
data_agm072445396
_cell_length_a     6.74933
_cell_length_b     6.74933
_cell_length_c     6.74933
_cell_angle_alpha  90.48687
_cell_angle_beta   90.48687
_cell_angle_gamma  90.48687
_cell_volume       307.42164
_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 0.82223 0.66175 0.39303 1.00000
  Pu2 Pu 0.66175 0.39303 0.82223 1.00000
  Pu3 Pu 0.39303 0.82223 0.66175 1.00000
  Pu4 Pu 0.17777 0.33825 0.60697 1.00000
  Pu5 Pu 0.33825 0.60697 0.17777 1.00000
  Pu6 Pu 0.60697 0.17777 0.33825 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.69048 0.69048 0.69048 1.00000
  O2 O 0.30952 0.30952 0.30952 1.00000
  O3 O 0.34477 0.52604 0.84510 1.00000
  O4 O 0.52604 0.84510 0.34477 1.00000
  O5 O 0.84510 0.34477 0.52604 1.00000
  O6 O 0.65523 0.47396 0.15490 1.00000
  O7 O 0.47396 0.15490 0.65523 1.00000
  O8 O 0.15490 0.65523 0.47396 1.00000
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