K2Pu4Cu4S9
Alexandria ALEXAlex-ID: agm009579506 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C4D9_0_spg5
Pu2S3 KPuCuS3 Cu
2025-04-07 11:42:25.581662
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009579506).
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 agm009579506
data_agm009579506
_cell_length_a 7.18392
_cell_length_b 7.18392
_cell_length_c 15.98834
_cell_angle_alpha 70.79312
_cell_angle_beta 109.20688
_cell_angle_gamma 147.80647
_cell_volume 413.04331
_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 0.97413 0.02587 0.22599 1.00000
K2 K 0.02587 0.97413 0.77401 1.00000
Pu1 Pu 0.34672 0.65328 0.94904 1.00000
Pu2 Pu 0.65328 0.34672 0.05096 1.00000
Pu3 Pu 0.23365 0.76635 0.60386 1.00000
Pu4 Pu 0.76635 0.23365 0.39614 1.00000
Cu1 Cu 0.75281 0.24719 0.77278 1.00000
Cu2 Cu 0.24719 0.75281 0.22722 1.00000
Cu3 Cu 0.43191 0.56809 0.54028 1.00000
Cu4 Cu 0.56809 0.43191 0.45972 1.00000
S1 S 0.86242 0.13758 0.57609 1.00000
S2 S 0.13758 0.86242 0.42391 1.00000
S3 S 0.65535 0.34465 0.22148 1.00000
S4 S 0.60938 0.39062 0.62484 1.00000
S5 S 0.29995 0.70005 0.10379 1.00000
S6 S 0.70005 0.29995 0.89621 1.00000
S7 S 0.34465 0.65535 0.77852 1.00000
S8 S 0.39062 0.60938 0.37516 1.00000
S9 S 0.00000 0.00000 0.00000 1.00000
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