NdS3
Alexandria ALEXAlex-ID: agm010179786 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_441_spg11
NdS2 NdS18
2024-04-24 07:28:04.999032
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010179786).
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 agm010179786
data_agm010179786
_cell_length_a 3.97412
_cell_length_b 3.97530
_cell_length_c 12.71291
_cell_angle_alpha 97.70745
_cell_angle_beta 89.19412
_cell_angle_gamma 89.99769
_cell_volume 199.00820
_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
Nd1 Nd 0.75225 0.80801 0.64436 1.00000
Nd2 Nd 0.24804 0.18444 0.35565 1.00000
S1 S 0.67564 0.04146 0.16665 1.00000
S2 S 0.32432 0.82765 0.83324 1.00000
S3 S 0.68131 0.47114 0.83341 1.00000
S4 S 0.31820 0.68539 0.16670 1.00000
S5 S 0.75108 0.70329 0.41202 1.00000
S6 S 0.24916 0.27861 0.58797 1.00000
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