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KPuInCl6

Alexandria ALEX

Alex-ID: agm005102472 · Space group: P4_2nm (#102)

Basic Information

Formula
KPuInCl6
Alex-ID
agm005102472
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
643.08
ų
Cell a
6.9217
Å
Cell b
6.9217
Å
Cell c
13.4225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPuInCl6
K
2.00 · 11.1%
Pu
2.00 · 11.1%
In
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-1.9832
eV/atom
Corrected total energy
-87.1520
eV
Raw total energy
-87.1519
eV

Electronic Structure

Indirect band gap
0.2026
eV
Direct band gap
0.2709
eV
DOS at Fermi level
6.7725
Total magnetisation
7.9985
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

KInCl3 PuCl3

Computed at

2022-08-06 12:59:46.933074

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: agm005102472).

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 agm005102472
data_agm005102472
_cell_length_a     6.92173
_cell_length_b     6.92173
_cell_length_c     13.42251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       643.07738
_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 0.50000 0.50000 0.16917 1.00000
  K2 K 0.00000 0.00000 0.66917 1.00000
  Pu1 Pu 0.50000 0.50000 0.83384 1.00000
  Pu2 Pu 0.00000 0.00000 0.33384 1.00000
  In1 In 0.50000 0.50000 0.50048 1.00000
  In2 In 0.00000 0.00000 0.00048 1.00000
  Cl1 Cl 0.18634 0.81366 0.47407 1.00000
  Cl2 Cl 0.81366 0.18634 0.47407 1.00000
  Cl3 Cl 0.31366 0.31366 0.97407 1.00000
  Cl4 Cl 0.68634 0.68634 0.97407 1.00000
  Cl5 Cl 0.17848 0.82152 0.18734 1.00000
  Cl6 Cl 0.82152 0.17848 0.18734 1.00000
  Cl7 Cl 0.32152 0.32152 0.68734 1.00000
  Cl8 Cl 0.67848 0.67848 0.68734 1.00000
  Cl9 Cl 0.76730 0.23270 0.83685 1.00000
  Cl10 Cl 0.23270 0.76730 0.83685 1.00000
  Cl11 Cl 0.73270 0.73270 0.33685 1.00000
  Cl12 Cl 0.26730 0.26730 0.33685 1.00000
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