Pr3Nd2YS6
Alexandria ALEXAlex-ID: agm077911026 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_729_spg12
PrY4S5 Pr4YS5 PrNd2S3
2025-01-10 08:13:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077911026).
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 agm077911026
data_agm077911026
_cell_length_a 7.04454
_cell_length_b 7.04454
_cell_length_c 7.02778
_cell_angle_alpha 80.40745
_cell_angle_beta 99.59255
_cell_angle_gamma 59.91094
_cell_volume 284.46091
_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
Pr1 Pr 0.66613 0.66613 0.50000 1.00000
Pr2 Pr 0.33387 0.33387 0.50000 1.00000
Pr3 Pr 0.50000 0.50000 0.00000 1.00000
Nd1 Nd 0.82922 0.82922 0.00000 1.00000
Nd2 Nd 0.17078 0.17078 0.00000 1.00000
Y1 Y 0.00000 0.00000 0.50000 1.00000
S1 S 0.40474 0.92043 0.74461 1.00000
S2 S 0.59526 0.07957 0.25539 1.00000
S3 S 0.92043 0.40474 0.25539 1.00000
S4 S 0.07957 0.59526 0.74461 1.00000
S5 S 0.23827 0.76173 0.25106 1.00000
S6 S 0.76173 0.23827 0.74894 1.00000
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