K4Pu3FeS8
Alexandria ALEXAlex-ID: agm004729428 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_65_spg12
K2PuS3 KPuS2 FeS
2023-02-05 15:04:59.864205
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004729428).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm004729428
data_agm004729428
_cell_length_a 8.00310
_cell_length_b 8.67461
_cell_length_c 8.08043
_cell_angle_alpha 117.93174
_cell_angle_beta 119.68395
_cell_angle_gamma 90.00000
_cell_volume 410.44925
_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
K1 K 0.50000 0.00000 0.00000 1.00000
K2 K 0.50000 0.00000 0.50000 1.00000
K3 K 0.00000 0.00000 0.00000 1.00000
K4 K 0.00000 0.00000 0.50000 1.00000
Pu1 Pu 0.50000 0.50000 0.00000 1.00000
Pu2 Pu 0.50000 0.50000 0.50000 1.00000
Pu3 Pu 0.00000 0.50000 0.50000 1.00000
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
S1 S 0.22398 0.69307 0.97042 1.00000
S2 S 0.22719 0.69433 0.45438 1.00000
S3 S 0.26466 0.29636 0.52931 1.00000
S4 S 0.74644 0.69307 0.97042 1.00000
S5 S 0.25356 0.30693 0.02958 1.00000
S6 S 0.73534 0.70364 0.47069 1.00000
S7 S 0.77281 0.30567 0.54562 1.00000
S8 S 0.77602 0.30693 0.02958 1.00000
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