Navigation

HEAS Data Platform · Materials Science Database

KPu2USe5

Alexandria ALEX

Alex-ID: agm005178293 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
KPu2USe5
Alex-ID
agm005178293
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.20
ų
Cell a
5.2710
Å
Cell b
7.4082
Å
Cell c
8.5161
Å
α angle
115.78
°
β angle
108.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPu2USe5
K
1.00 · 11.1%
Pu
2.00 · 22.2%
U
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-1.2721
eV/atom
Corrected total energy
-69.9564
eV
Raw total energy
-69.9564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
24.5044
Total magnetisation
13.0003
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

K2Pu(USe3)2 Pu3Se4

Computed at

2023-01-09 10:45:06.211905

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: agm005178293).

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 agm005178293
data_agm005178293
_cell_length_a     5.27101
_cell_length_b     7.40821
_cell_length_c     8.51609
_cell_angle_alpha  115.78232
_cell_angle_beta   108.02751
_cell_angle_gamma  90.00000
_cell_volume       281.19851
_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 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.20320 0.20320 0.40640 1.00000
  Pu2 Pu 0.79680 0.79680 0.59360 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.65043 0.91124 0.30086 1.00000
  Se2 Se 0.34957 0.08876 0.69914 1.00000
  Se3 Se 0.34957 0.61038 0.69914 1.00000
  Se4 Se 0.65043 0.38962 0.30086 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
Get direct link