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K2Pu2ZnSe6

Alexandria ALEX

Alex-ID: agm004584346 · Space group: C2/m (#12)

Basic Information

Formula
K2Pu2ZnSe6
Alex-ID
agm004584346
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.11
ų
Cell a
7.2755
Å
Cell b
7.2755
Å
Cell c
8.1704
Å
α angle
97.63
°
β angle
97.63
°
γ angle
123.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pu2ZnSe6
K
2.00 · 18.2%
Pu
2.00 · 18.2%
Zn
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-1.1181
eV/atom
Corrected total energy
-65.3887
eV
Raw total energy
-65.3887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
15.7521
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2PuSe3 K2(PuSe2)3 K2Se5 ZnSe

Computed at

2022-06-24 00:02:08.232177

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: agm004584346).

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 agm004584346
data_agm004584346
_cell_length_a     7.27551
_cell_length_b     7.27551
_cell_length_c     8.17041
_cell_angle_alpha  97.63384
_cell_angle_beta   97.63384
_cell_angle_gamma  123.05988
_cell_volume       348.10714
_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 0.84127 0.15873 0.00000 1.00000
  K2 K 0.15873 0.84127 0.00000 1.00000
  Pu1 Pu 0.33424 0.66576 0.50000 1.00000
  Pu2 Pu 0.66576 0.33424 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.76109 0.76109 0.67687 1.00000
  Se2 Se 0.06015 0.41400 0.70089 1.00000
  Se3 Se 0.23891 0.23891 0.32313 1.00000
  Se4 Se 0.41400 0.06015 0.70089 1.00000
  Se5 Se 0.93985 0.58600 0.29911 1.00000
  Se6 Se 0.58600 0.93985 0.29911 1.00000
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