NdThS3
Alexandria ALEXAlex-ID: agm003710118 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1988_spg12
Nd2ThS5 Nd5S6 Th7S12
2022-04-18 00:54:56.070886
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003710118).
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 agm003710118
data_agm003710118
_cell_length_a 4.75034
_cell_length_b 8.00886
_cell_length_c 8.08112
_cell_angle_alpha 97.16726
_cell_angle_beta 90.00000
_cell_angle_gamma 107.25159
_cell_volume 291.09710
_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 0.36451 0.72901 0.62475 1.00000
Nd2 Nd 0.63549 0.27099 0.37525 1.00000
Th1 Th 0.12466 0.24932 0.89442 1.00000
Th2 Th 0.87534 0.75068 0.10558 1.00000
S1 S 0.94703 0.89406 0.79269 1.00000
S2 S 0.05297 0.10594 0.20731 1.00000
S3 S 0.68057 0.36114 0.04120 1.00000
S4 S 0.31943 0.63886 0.95880 1.00000
S5 S 0.82262 0.64524 0.41762 1.00000
S6 S 0.17738 0.35476 0.58238 1.00000
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