Nd3S13
Alexandria ALEXAlex-ID: agm007809340 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B13_7_spg38
NdS2 NdS18
2025-01-01 08:55:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007809340).
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 agm007809340
data_agm007809340
_cell_length_a 5.79470
_cell_length_b 6.00197
_cell_length_c 11.55783
_cell_angle_alpha 87.75995
_cell_angle_beta 88.14220
_cell_angle_gamma 98.30016
_cell_volume 397.16812
_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 0.01989 0.99418 0.31034 1.00000
Nd2 Nd 0.73889 0.31263 0.00353 1.00000
Nd3 Nd 0.98345 0.96588 0.69156 1.00000
S1 S 0.53885 0.05642 0.22939 1.00000
S2 S 0.58751 0.41003 0.23696 1.00000
S3 S 0.95116 0.48284 0.21797 1.00000
S4 S 0.81455 0.85164 0.95754 1.00000
S5 S 0.23166 0.25207 0.00061 1.00000
S6 S 0.11350 0.92201 0.05787 1.00000
S7 S 0.48382 0.02405 0.75659 1.00000
S8 S 0.56994 0.37482 0.77141 1.00000
S9 S 0.93587 0.43311 0.76830 1.00000
S10 S 0.83725 0.21340 0.49857 1.00000
S11 S 0.82640 0.69889 0.49979 1.00000
S12 S 0.18845 0.26202 0.49873 1.00000
S13 S 0.17881 0.74600 0.50085 1.00000
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