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PuS9

Alexandria ALEX

Alex-ID: agm049219384 · Space group: P1 (#1)

Basic Information

Formula
PuS9
Alex-ID
agm049219384
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
662.49
ų
Cell a
5.4620
Å
Cell b
9.3455
Å
Cell c
13.1875
Å
α angle
84.48
°
β angle
94.78
°
γ angle
97.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuS9
Pu
2.00 · 10.0%
S
18.00 · 90.0%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.8548
eV/atom
Corrected total energy
-120.0536
eV
Raw total energy
-108.1113
eV

Electronic Structure

Indirect band gap
0.1256
eV
Direct band gap
0.1266
eV
DOS at Fermi level
10.7496
Total magnetisation
7.9886
μB

Additional Information

Prototype ID

AB9_191_spg1

Decomposition

PuS3 PuS13

Computed at

2025-02-01 21:24:16

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: agm049219384).

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 agm049219384
data_agm049219384
_cell_length_a     5.46195
_cell_length_b     9.34549
_cell_length_c     13.18749
_cell_angle_alpha  84.47846
_cell_angle_beta   94.78182
_cell_angle_gamma  97.56622
_cell_volume       662.48643
_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 0.69638 0.59055 0.50234 1.00000
  Pu2 Pu 0.07654 0.96693 0.01026 1.00000
  S1 S 0.19596 0.59594 0.56472 1.00000
  S2 S 0.48573 0.58321 0.98819 1.00000
  S3 S 0.49951 0.43019 0.33843 1.00000
  S4 S 0.15793 0.04861 0.20531 1.00000
  S5 S 0.03827 0.94643 0.55675 1.00000
  S6 S 0.74479 0.87186 0.84904 1.00000
  S7 S 0.59636 0.65697 0.84896 1.00000
  S8 S 0.68369 0.90242 0.48140 1.00000
  S9 S 0.71398 0.80650 0.35235 1.00000
  S10 S 0.39093 0.32043 0.50216 1.00000
  S11 S 0.71839 0.30883 0.57616 1.00000
  S12 S 0.40205 0.16648 0.11700 1.00000
  S13 S 0.86430 0.45482 0.35288 1.00000
  S14 S 0.78828 0.18396 0.94063 1.00000
  S15 S 0.59429 0.02004 0.02288 1.00000
  S16 S 0.15911 0.74355 0.14077 1.00000
  S17 S 0.12586 0.65155 0.00611 1.00000
  S18 S 0.06765 0.75073 0.64366 1.00000
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