PuS9
Alexandria ALEXAlex-ID: agm049219384 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB9_191_spg1
PuS3 PuS13
2025-02-01 21:24:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm049219384).
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
@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
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# 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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