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KPuCl3

Alexandria ALEX

Alex-ID: agm005745366 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KPuCl3
Alex-ID
agm005745366
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
571.51
ų
Cell a
4.2459
Å
Cell b
7.6898
Å
Cell c
17.5040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPuCl3
K
4.00 · 20.0%
Pu
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-2.2006
eV/atom
Corrected total energy
-120.7955
eV
Raw total energy
-120.7955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
49.5199
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

ABC3_590_spg62

Decomposition

KPu2Cl6 Pu KCl

Computed at

2023-07-03 07:52:15.671780

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: agm005745366).

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 agm005745366
data_agm005745366
_cell_length_a     4.24594
_cell_length_b     7.68979
_cell_length_c     17.50401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       571.51268
_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 0.75000 0.87220 0.79909 1.00000
  K2 K 0.25000 0.12780 0.20091 1.00000
  K3 K 0.75000 0.37220 0.70091 1.00000
  K4 K 0.25000 0.62780 0.29909 1.00000
  Pu1 Pu 0.25000 0.26277 0.95851 1.00000
  Pu2 Pu 0.25000 0.76277 0.54149 1.00000
  Pu3 Pu 0.75000 0.23723 0.45851 1.00000
  Pu4 Pu 0.75000 0.73723 0.04149 1.00000
  Cl1 Cl 0.25000 0.37237 0.55605 1.00000
  Cl2 Cl 0.75000 0.81984 0.20074 1.00000
  Cl3 Cl 0.75000 0.49259 0.91158 1.00000
  Cl4 Cl 0.75000 0.99259 0.58842 1.00000
  Cl5 Cl 0.75000 0.62763 0.44395 1.00000
  Cl6 Cl 0.25000 0.00741 0.41158 1.00000
  Cl7 Cl 0.25000 0.87237 0.94395 1.00000
  Cl8 Cl 0.75000 0.31984 0.29926 1.00000
  Cl9 Cl 0.25000 0.68016 0.70074 1.00000
  Cl10 Cl 0.25000 0.18016 0.79926 1.00000
  Cl11 Cl 0.75000 0.12763 0.05605 1.00000
  Cl12 Cl 0.25000 0.50741 0.08842 1.00000
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