TbNd2ScS6
Alexandria ALEXAlex-ID: agm004959751 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
TbNdS3 NdScS3
2022-08-03 01:46:26.549512
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004959751).
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 agm004959751
data_agm004959751
_cell_length_a 6.96999
_cell_length_b 6.97009
_cell_length_c 7.29345
_cell_angle_alpha 61.46221
_cell_angle_beta 61.46090
_cell_angle_gamma 60.00344
_cell_volume 255.94652
_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
Tb1 Tb 0.31632 0.31623 0.05116 1.00000
Nd1 Nd 0.52337 0.52339 0.42987 1.00000
Nd2 Nd 0.02536 0.02532 0.92402 1.00000
Sc1 Sc 0.81904 0.81920 0.54257 1.00000
S1 S 0.60916 0.18776 0.26607 1.00000
S2 S 0.18773 0.93701 0.26608 1.00000
S3 S 0.93708 0.60909 0.26610 1.00000
S4 S 0.45422 0.69825 0.75644 1.00000
S5 S 0.69828 0.09106 0.75642 1.00000
S6 S 0.09102 0.45429 0.75647 1.00000
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