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K2PuCu3Se5

Alexandria ALEX

Alex-ID: agm019934018 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
K2PuCu3Se5
Alex-ID
agm019934018
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
556.42
ų
Cell a
7.6966
Å
Cell b
7.6966
Å
Cell c
18.4411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PuCu3Se5
K
4.00 · 18.2%
Pu
2.00 · 9.1%
Cu
6.00 · 27.3%
Se
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.8227
eV/atom
Corrected total energy
-111.0373
eV
Raw total energy
-111.0373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
22.9703
Total magnetisation
7.0892
μB

Additional Information

Prototype ID

AB2C3D5_45_spg63

Decomposition

KPuCuSe3 K(CuSe)2

Computed at

2024-11-15 03:37:49.020214

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: agm019934018).

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 agm019934018
data_agm019934018
_cell_length_a     7.69660
_cell_length_b     7.69660
_cell_length_c     18.44109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.37906
_cell_volume       556.42421
_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 0.26089 0.73911 0.62886 1.00000
  K2 K 0.73911 0.26089 0.37114 1.00000
  K3 K 0.73911 0.26089 0.12886 1.00000
  K4 K 0.26089 0.73911 0.87114 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.95091 0.04909 0.25000 1.00000
  Cu2 Cu 0.53942 0.46058 0.64455 1.00000
  Cu3 Cu 0.46058 0.53942 0.14455 1.00000
  Cu4 Cu 0.46058 0.53942 0.35545 1.00000
  Cu5 Cu 0.04909 0.95091 0.75000 1.00000
  Cu6 Cu 0.53942 0.46058 0.85545 1.00000
  Se1 Se 0.05759 0.94241 0.35438 1.00000
  Se2 Se 0.94241 0.05759 0.85438 1.00000
  Se3 Se 0.37358 0.62642 0.46747 1.00000
  Se4 Se 0.94241 0.05759 0.64562 1.00000
  Se5 Se 0.62642 0.37358 0.96747 1.00000
  Se6 Se 0.37358 0.62642 0.03253 1.00000
  Se7 Se 0.64439 0.35561 0.75000 1.00000
  Se8 Se 0.35561 0.64439 0.25000 1.00000
  Se9 Se 0.62642 0.37358 0.53253 1.00000
  Se10 Se 0.05759 0.94241 0.14562 1.00000
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