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K2PuSe3

Alexandria ALEX

Alex-ID: agm005757050 · Space group: C2/m (#12)

Basic Information

Formula
K2PuSe3
Alex-ID
agm005757050
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.67
ų
Cell a
7.5701
Å
Cell b
7.5701
Å
Cell c
8.0347
Å
α angle
99.21
°
β angle
99.21
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PuSe3
K
4.00 · 33.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3169
eV/atom
Corrected total energy
-69.8192
eV
Raw total energy
-69.8192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
16.3094
Total magnetisation
-8.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

K2PuSe3

Computed at

2023-08-18 22:59:17.762888

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: agm005757050).

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 agm005757050
data_agm005757050
_cell_length_a     7.57011
_cell_length_b     7.57011
_cell_length_c     8.03466
_cell_angle_alpha  99.21412
_cell_angle_beta   99.21428
_cell_angle_gamma  120.01816
_cell_volume       377.66909
_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 0.83335 0.16665 0.50000 1.00000
  K2 K 0.33333 0.66667 0.00000 1.00000
  K3 K 0.17769 0.82231 0.50000 1.00000
  K4 K 0.48899 0.51101 0.50000 1.00000
  Pu1 Pu 0.00078 0.99922 0.00000 1.00000
  Pu2 Pu 0.66588 0.33412 1.00000 1.00000
  Se1 Se 0.63601 0.96935 0.79433 1.00000
  Se2 Se 0.03065 0.36398 0.20567 1.00000
  Se3 Se 0.88850 0.59585 0.79277 1.00000
  Se4 Se 0.26251 0.22183 0.79276 1.00000
  Se5 Se 0.40415 0.11150 0.20723 1.00000
  Se6 Se 0.77818 0.73749 0.20724 1.00000
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