Nd3Ni2S3
Alexandria ALEXAlex-ID: agm009097370 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_97_spg62
Ni NdS
2024-06-02 02:54:00.953457
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009097370).
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 agm009097370
data_agm009097370
_cell_length_a 7.19110
_cell_length_b 7.34857
_cell_length_c 13.24023
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 699.67084
_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 0.25970 0.90305 0.75000 1.00000
Nd2 Nd 0.24030 0.40305 0.25000 1.00000
Nd3 Nd 0.74030 0.09695 0.25000 1.00000
Nd4 Nd 0.75970 0.59695 0.75000 1.00000
Nd5 Nd 0.23310 0.45493 0.54048 1.00000
Nd6 Nd 0.26690 0.95493 0.45952 1.00000
Nd7 Nd 0.76690 0.54507 0.04048 1.00000
Nd8 Nd 0.73310 0.04507 0.95952 1.00000
Nd9 Nd 0.76690 0.54507 0.45952 1.00000
Nd10 Nd 0.73310 0.04507 0.54048 1.00000
Nd11 Nd 0.23310 0.45493 0.95952 1.00000
Nd12 Nd 0.26690 0.95493 0.04048 1.00000
Ni1 Ni 0.42082 0.19354 0.65586 1.00000
Ni2 Ni 0.07918 0.69354 0.34414 1.00000
Ni3 Ni 0.57918 0.80646 0.15586 1.00000
Ni4 Ni 0.92082 0.30646 0.84414 1.00000
Ni5 Ni 0.57918 0.80646 0.34414 1.00000
Ni6 Ni 0.92082 0.30646 0.65586 1.00000
Ni7 Ni 0.42082 0.19354 0.84414 1.00000
Ni8 Ni 0.07918 0.69354 0.15586 1.00000
S1 S 0.99937 0.77707 0.60179 1.00000
S2 S 0.50063 0.27707 0.39821 1.00000
S3 S 0.00063 0.22293 0.10179 1.00000
S4 S 0.49937 0.72293 0.89821 1.00000
S5 S 0.00063 0.22293 0.39821 1.00000
S6 S 0.49937 0.72293 0.60179 1.00000
S7 S 0.99937 0.77707 0.89821 1.00000
S8 S 0.50063 0.27707 0.10179 1.00000
S9 S 0.17848 0.30969 0.75000 1.00000
S10 S 0.32152 0.80969 0.25000 1.00000
S11 S 0.82152 0.69031 0.25000 1.00000
S12 S 0.67848 0.19031 0.75000 1.00000
