NdY2S3
Alexandria ALEXAlex-ID: agm079115083 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2189_spg62
Nd4YS5 NdY4S5
2025-01-10 08:24:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079115083).
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 agm079115083
data_agm079115083
_cell_length_a 3.93830
_cell_length_b 7.99444
_cell_length_c 16.86110
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 530.86326
_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 0.75000 0.62206 0.08213 1.00000
Nd2 Nd 0.25000 0.37794 0.91787 1.00000
Nd3 Nd 0.25000 0.87794 0.58213 1.00000
Nd4 Nd 0.75000 0.12206 0.41787 1.00000
Y1 Y 0.75000 0.62795 0.74879 1.00000
Y2 Y 0.25000 0.37205 0.25121 1.00000
Y3 Y 0.25000 0.87205 0.24879 1.00000
Y4 Y 0.75000 0.12795 0.75121 1.00000
Y5 Y 0.75000 0.62532 0.41859 1.00000
Y6 Y 0.25000 0.37468 0.58141 1.00000
Y7 Y 0.25000 0.87468 0.91859 1.00000
Y8 Y 0.75000 0.12532 0.08141 1.00000
S1 S 0.25000 0.87805 0.75341 1.00000
S2 S 0.75000 0.12195 0.24659 1.00000
S3 S 0.75000 0.62195 0.25341 1.00000
S4 S 0.25000 0.37805 0.74659 1.00000
S5 S 0.25000 0.36381 0.08782 1.00000
S6 S 0.75000 0.63619 0.91218 1.00000
S7 S 0.75000 0.13619 0.58782 1.00000
S8 S 0.25000 0.86381 0.41218 1.00000
S9 S 0.75000 0.61667 0.58368 1.00000
S10 S 0.25000 0.38333 0.41632 1.00000
S11 S 0.25000 0.88333 0.08368 1.00000
S12 S 0.75000 0.11667 0.91632 1.00000
