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K2Pu2I2Br5

Alexandria ALEX

Alex-ID: agm004487447 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
K2Pu2I2Br5
Alex-ID
agm004487447
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
500.89
ų
Cell a
5.8180
Å
Cell b
5.8180
Å
Cell c
15.3591
Å
α angle
100.92
°
β angle
100.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pu2I2Br5
K
2.00 · 18.2%
Pu
2.00 · 18.2%
I
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-1.4817
eV/atom
Corrected total energy
-58.6321
eV
Raw total energy
-58.6321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.3470
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A2B2C2D5_17_spg139

Decomposition

K(PuI3)2 KPu2Br6 KI

Computed at

2022-06-17 09:08:29.786514

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: agm004487447).

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 agm004487447
data_agm004487447
_cell_length_a     5.81795
_cell_length_b     5.81795
_cell_length_c     15.35915
_cell_angle_alpha  100.91760
_cell_angle_beta   100.91760
_cell_angle_gamma  90.00000
_cell_volume       500.88957
_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 0.32287 0.32287 0.64575 1.00000
  K2 K 0.67713 0.67713 0.35425 1.00000
  Pu1 Pu 0.09738 0.09738 0.19476 1.00000
  Pu2 Pu 0.90262 0.90262 0.80524 1.00000
  I1 I 0.20414 0.20414 0.40828 1.00000
  I2 I 0.79586 0.79586 0.59172 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.60539 0.10539 0.21079 1.00000
  Br3 Br 0.89461 0.39461 0.78921 1.00000
  Br4 Br 0.10539 0.60539 0.21079 1.00000
  Br5 Br 0.39461 0.89461 0.78921 1.00000
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