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Pu2U5S12

Alexandria ALEX

Alex-ID: agm003370254 · Space group: C2/m (#12)

Basic Information

Formula
Pu2U5S12
Alex-ID
agm003370254
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.34
ų
Cell a
7.2414
Å
Cell b
8.4297
Å
Cell c
8.8360
Å
α angle
105.48
°
β angle
90.00
°
γ angle
115.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2U5S12
Pu
2.00 · 10.5%
U
5.00 · 26.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1937
eV/atom
Formation energy
-1.7496
eV/atom
Corrected total energy
-167.8772
eV
Raw total energy
-159.9157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
58.4340
Total magnetisation
-1.0828
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

PuU2S5 US2

Computed at

2022-02-08 15:12:44.578779

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: agm003370254).

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 agm003370254
data_agm003370254
_cell_length_a     7.24138
_cell_length_b     8.42971
_cell_length_c     8.83604
_cell_angle_alpha  105.47754
_cell_angle_beta   90.00000
_cell_angle_gamma  115.43682
_cell_volume       465.33515
_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 0.74649 1.00000 1.00000 1.00000
  Pu2 Pu 0.25351 0.00000 0.00000 1.00000
  U1 U 0.29750 0.59500 0.64188 1.00000
  U2 U 0.31633 0.63266 0.17390 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.68367 0.36734 0.82610 1.00000
  U5 U 0.70250 0.40500 0.35812 1.00000
  S1 S 0.96783 0.93565 0.19695 1.00000
  S2 S 0.08895 0.63141 0.89640 1.00000
  S3 S 0.54247 0.63141 0.89640 1.00000
  S4 S 0.10104 0.70324 0.44321 1.00000
  S5 S 0.60221 0.70324 0.44321 1.00000
  S6 S 0.49548 0.99096 0.76251 1.00000
  S7 S 0.50452 0.00904 0.23749 1.00000
  S8 S 0.89896 0.29676 0.55679 1.00000
  S9 S 0.39779 0.29676 0.55679 1.00000
  S10 S 0.91105 0.36859 0.10360 1.00000
  S11 S 0.45753 0.36859 0.10360 1.00000
  S12 S 0.03217 0.06435 0.80305 1.00000
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