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PuUSeS2

Alexandria ALEX

Alex-ID: agm005015293 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
PuUSeS2
Alex-ID
agm005015293
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
107.91
ų
Cell a
4.2332
Å
Cell b
4.2332
Å
Cell c
6.7247
Å
α angle
108.35
°
β angle
108.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuUSeS2
Pu
1.00 · 20.0%
U
1.00 · 20.0%
Se
1.00 · 20.0%
S
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4669
eV/atom
Formation energy
-1.3375
eV/atom
Corrected total energy
-44.0533
eV
Raw total energy
-42.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
9.5941
Total magnetisation
3.6828
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pu2USe5 PuUS3 Pu3Se4 U2S3

Computed at

2022-08-05 00:13:18.327922

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: agm005015293).

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 agm005015293
data_agm005015293
_cell_length_a     4.23320
_cell_length_b     4.23320
_cell_length_c     6.72473
_cell_angle_alpha  108.34564
_cell_angle_beta   108.34564
_cell_angle_gamma  90.00000
_cell_volume       107.91019
_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
  Pu1 Pu 0.89573 0.89573 0.79145 1.00000
  U1 U 0.10943 0.10943 0.21886 1.00000
  Se1 Se 0.50013 0.50013 0.00027 1.00000
  S1 S 0.74735 0.24735 0.49471 1.00000
  S2 S 0.24735 0.74735 0.49471 1.00000
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