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K2PuCl6

Alexandria ALEX

Alex-ID: agm097679665 · Space group: P4/mmm (#123)

Basic Information

Formula
K2PuCl6
Alex-ID
agm097679665
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
343.66
ų
Cell a
5.3335
Å
Cell b
5.3335
Å
Cell c
12.0809
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PuCl6
K
2.00 · 22.2%
Pu
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
-2.0369
eV/atom
Corrected total energy
-42.3914
eV
Raw total energy
-42.3914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3894
Total magnetisation
4.9950
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

K2PuCl6

Computed at

2025-04-06 19:43:27

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: agm097679665).

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 agm097679665
data_agm097679665
_cell_length_a     5.33353
_cell_length_b     5.33353
_cell_length_c     12.08085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.65812
_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 0.64474 1.00000
  K2 K 0.50000 0.50000 0.35526 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.78819 1.00000
  Cl2 Cl 0.00000 0.00000 0.21181 1.00000
  Cl3 Cl 0.50000 0.00000 0.00000 1.00000
  Cl4 Cl 0.50000 0.00000 0.50000 1.00000
  Cl5 Cl 0.00000 0.50000 0.00000 1.00000
  Cl6 Cl 0.00000 0.50000 0.50000 1.00000
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