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K2Pu3I8

Alexandria ALEX

Alex-ID: agm005638596 · Space group: C2/m (#12)

Basic Information

Formula
K2Pu3I8
Alex-ID
agm005638596
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
610.89
ų
Cell a
7.7786
Å
Cell b
9.5876
Å
Cell c
9.5876
Å
α angle
58.73
°
β angle
88.56
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pu3I8
K
2.00 · 15.4%
Pu
3.00 · 23.1%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-1.1492
eV/atom
Corrected total energy
-72.5405
eV
Raw total energy
-72.5405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
42.9952
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

A2B3C8_186_spg12

Decomposition

PuI2 KI

Computed at

2023-06-15 22:17:51.390614

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: agm005638596).

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 agm005638596
data_agm005638596
_cell_length_a     7.77863
_cell_length_b     9.58760
_cell_length_c     9.58760
_cell_angle_alpha  58.72900
_cell_angle_beta   88.55627
_cell_angle_gamma  88.55626
_cell_volume       610.89486
_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
  K1 K 0.47863 0.73244 0.73244 1.00000
  K2 K 0.52137 0.26756 0.26756 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.75301 0.24699 1.00000
  Pu3 Pu 1.00000 0.24699 0.75301 1.00000
  I1 I 0.87988 0.38701 0.38701 1.00000
  I2 I 0.12012 0.61299 0.61299 1.00000
  I3 I 0.84058 0.88931 0.88931 1.00000
  I4 I 0.15942 0.11069 0.11069 1.00000
  I5 I 0.66137 0.34716 0.87844 1.00000
  I6 I 0.66137 0.87844 0.34716 1.00000
  I7 I 0.33863 0.12156 0.65284 1.00000
  I8 I 0.33863 0.65284 0.12156 1.00000
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