PmDy2(PuS2)3
Alexandria ALEXAlex-ID: agm044657673 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
DyPuS2 PmPuS2
2024-08-25 00:11:00.847545
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044657673).
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 agm044657673
data_agm044657673
_cell_length_a 6.82916
_cell_length_b 6.82916
_cell_length_c 6.87534
_cell_angle_alpha 80.46655
_cell_angle_beta 80.46655
_cell_angle_gamma 120.02426
_cell_volume 261.93601
_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
Pm1 Pm 0.00000 0.00000 0.50000 1.00000
Dy1 Dy 0.66713 0.33287 0.50000 1.00000
Dy2 Dy 0.33287 0.66713 0.50000 1.00000
Pu1 Pu 0.83536 0.16464 0.00000 1.00000
Pu2 Pu 0.16464 0.83536 0.00000 1.00000
Pu3 Pu 0.50000 0.50000 0.00000 1.00000
S1 S 0.57697 0.91634 0.75049 1.00000
S2 S 0.74317 0.74317 0.25166 1.00000
S3 S 0.42303 0.08366 0.24951 1.00000
S4 S 0.91634 0.57697 0.75049 1.00000
S5 S 0.25683 0.25683 0.74834 1.00000
S6 S 0.08366 0.42303 0.24951 1.00000
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