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K2PuCl5

Alexandria ALEX

Alex-ID: agm003472282 · Space group: Cmcm (#63)

Basic Information

Formula
K2PuCl5
Alex-ID
agm003472282
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
638.85
ų
Cell a
5.5588
Å
Cell b
8.3383
Å
Cell c
14.6191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PuCl5
K
4.00 · 25.0%
Pu
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-2.3140
eV/atom
Corrected total energy
-82.6358
eV
Raw total energy
-82.6358
eV

Electronic Structure

Indirect band gap
0.0540
eV
Direct band gap
0.1125
eV
DOS at Fermi level
19.5889
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C5_2_spg63

Decomposition

K2PuCl5

Computed at

2022-02-20 12:37:27.130311

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: agm003472282).

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 agm003472282
data_agm003472282
_cell_length_a     5.55880
_cell_length_b     8.33828
_cell_length_c     14.61909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.47102
_cell_volume       638.85407
_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 0.85590 0.71179 0.43569 1.00000
  K2 K 0.85590 0.71179 0.06431 1.00000
  K3 K 0.14410 0.28821 0.56431 1.00000
  K4 K 0.14410 0.28821 0.93569 1.00000
  Pu1 Pu 0.83303 0.66605 0.75000 1.00000
  Pu2 Pu 0.16697 0.33395 0.25000 1.00000
  Cl1 Cl 0.95384 0.90769 0.87797 1.00000
  Cl2 Cl 0.95384 0.90769 0.62203 1.00000
  Cl3 Cl 0.28012 0.56024 0.39282 1.00000
  Cl4 Cl 0.28012 0.56024 0.10718 1.00000
  Cl5 Cl 0.69562 0.39124 0.25000 1.00000
  Cl6 Cl 0.30438 0.60876 0.75000 1.00000
  Cl7 Cl 0.71988 0.43976 0.60718 1.00000
  Cl8 Cl 0.71988 0.43976 0.89282 1.00000
  Cl9 Cl 0.04616 0.09231 0.12203 1.00000
  Cl10 Cl 0.04616 0.09231 0.37797 1.00000
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