Nd3SiS2
Alexandria ALEXAlex-ID: agm033558702 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Nd4SiS3 NdSi
2025-03-13 00:46:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033558702).
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 agm033558702
data_agm033558702
_cell_length_a 13.79874
_cell_length_b 13.15687
_cell_length_c 7.19585
_cell_angle_alpha 79.50863
_cell_angle_beta 69.64299
_cell_angle_gamma 30.84837
_cell_volume 609.29645
_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 0.66700 0.16526 0.83563 1.00000
Nd2 Nd 0.16526 0.66700 0.33210 1.00000
Nd3 Nd 0.58300 0.08474 0.41437 1.00000
Nd4 Nd 0.08474 0.58300 0.91790 1.00000
Nd5 Nd 0.49756 0.00244 0.00244 1.00000
Nd6 Nd 0.00244 0.49756 0.49756 1.00000
Nd7 Nd 0.91790 0.41437 0.08474 1.00000
Nd8 Nd 0.41437 0.91790 0.58300 1.00000
Nd9 Nd 0.33210 0.83563 0.16526 1.00000
Nd10 Nd 0.83563 0.33210 0.66700 1.00000
Nd11 Nd 0.75244 0.24756 0.24756 1.00000
Nd12 Nd 0.24756 0.75244 0.75244 1.00000
Si1 Si 0.91660 0.91660 0.08340 1.00000
Si2 Si 0.33340 0.33340 0.16660 1.00000
Si3 Si 0.16660 0.16660 0.33340 1.00000
Si4 Si 0.08340 0.08340 0.91660 1.00000
S1 S 0.00007 0.00007 0.49993 1.00000
S2 S 0.41659 0.41659 0.58341 1.00000
S3 S 0.83341 0.83341 0.66659 1.00000
S4 S 0.24993 0.24993 0.75007 1.00000
S5 S 0.75007 0.75007 0.24993 1.00000
S6 S 0.66659 0.66659 0.83341 1.00000
S7 S 0.58341 0.58341 0.41659 1.00000
S8 S 0.49993 0.49993 0.00007 1.00000
