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Pu(US2)2

Alexandria ALEX

Alex-ID: agm005987751 · Space group: I-42d (#122)

Basic Information

Formula
Pu(US2)2
Alex-ID
agm005987751
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
275.81
ų
Cell a
7.1025
Å
Cell b
7.1025
Å
Cell c
7.1025
Å
α angle
109.52
°
β angle
109.38
°
γ angle
109.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(US2)2
Pu
2.00 · 14.3%
U
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-1.8848
eV/atom
Corrected total energy
-133.2231
eV
Raw total energy
-127.9154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9807
Total magnetisation
-1.4498
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

U2S3 PuS

Computed at

2023-10-16 08:59:10

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: agm005987751).

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 agm005987751
data_agm005987751
_cell_length_a     7.10248
_cell_length_b     7.10248
_cell_length_c     7.10248
_cell_angle_alpha  109.51529
_cell_angle_beta   109.38313
_cell_angle_gamma  109.51529
_cell_volume       275.80800
_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 0.75000 0.50000 0.25000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  U1 U 0.37500 0.87408 0.74908 1.00000
  U2 U 0.49908 0.37408 0.62500 1.00000
  U3 U 0.87500 0.12592 0.50092 1.00000
  U4 U 0.25092 0.62592 0.12500 1.00000
  S1 S 0.77875 0.25129 0.87296 1.00000
  S2 S 0.97125 0.59421 0.72253 1.00000
  S3 S 0.62167 0.74871 0.52747 1.00000
  S4 S 0.12833 0.40579 0.37704 1.00000
  S5 S 0.47253 0.09421 0.22125 1.00000
  S6 S 0.62296 0.75129 0.02875 1.00000
  S7 S 0.27747 0.24871 0.87167 1.00000
  S8 S 0.12704 0.90579 0.37833 1.00000
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