Nd(TeS3)2
Alexandria ALEXAlex-ID: agm097972176 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6275_spg6
NdS18 NdS2 Te
2025-04-07 07:22:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097972176).
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 agm097972176
data_agm097972176
_cell_length_a 5.60504
_cell_length_b 5.29207
_cell_length_c 10.09279
_cell_angle_alpha 101.60778
_cell_angle_beta 90.21024
_cell_angle_gamma 80.01180
_cell_volume 288.65615
_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 0.46934 0.61633 0.26134 1.00000
Te1 Te 0.13128 0.21353 0.05609 1.00000
Te2 Te 0.01157 0.89670 0.64900 1.00000
S1 S 0.49901 0.32145 0.99149 1.00000
S2 S 0.61164 0.47084 0.50081 1.00000
S3 S 0.94681 0.65465 0.16203 1.00000
S4 S 0.96428 0.31256 0.77907 1.00000
S5 S 0.27956 0.14997 0.28206 1.00000
S6 S 0.58651 0.86397 0.56811 1.00000
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