PuCuS4
Alexandria ALEXAlex-ID: agm003743552 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1147_spg11
CuS PuS3
2022-04-19 04:30:00.652848
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003743552).
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 agm003743552
data_agm003743552
_cell_length_a 5.45097
_cell_length_b 5.45097
_cell_length_c 8.47679
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.98431
_cell_volume 246.38198
_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 0.43343 0.43343 0.75000 1.00000
Pu2 Pu 0.56657 0.56657 0.25000 1.00000
Cu1 Cu 0.93488 0.93488 0.75000 1.00000
Cu2 Cu 0.06512 0.06512 0.25000 1.00000
S1 S 0.65556 0.07924 0.25000 1.00000
S2 S 0.34444 0.92076 0.75000 1.00000
S3 S 0.07924 0.65556 0.25000 1.00000
S4 S 0.92076 0.34444 0.75000 1.00000
S5 S 0.72680 0.72680 0.54238 1.00000
S6 S 0.27320 0.27320 0.04238 1.00000
S7 S 0.72680 0.72680 0.95762 1.00000
S8 S 0.27320 0.27320 0.45762 1.00000
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