Pm2NdErS6
Alexandria ALEXAlex-ID: agm004960281 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
Nd(ErS2)3 Pm2S3 PmNdS3
2022-08-03 00:44:27.294049
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960281).
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 agm004960281
data_agm004960281
_cell_length_a 7.08154
_cell_length_b 7.08149
_cell_length_c 7.46834
_cell_angle_alpha 61.69184
_cell_angle_beta 61.69470
_cell_angle_gamma 59.99547
_cell_volume 271.39374
_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
Pm1 Pm 0.52149 0.52145 0.43566 1.00000
Pm2 Pm 0.01819 0.01826 0.94533 1.00000
Nd1 Nd 0.81238 0.81241 0.56277 1.00000
Er1 Er 0.31711 0.31706 0.04873 1.00000
S1 S 0.60533 0.21150 0.25161 1.00000
S2 S 0.21142 0.93159 0.25160 1.00000
S3 S 0.93164 0.60533 0.25165 1.00000
S4 S 0.41462 0.70642 0.75592 1.00000
S5 S 0.70642 0.12293 0.75598 1.00000
S6 S 0.12299 0.41466 0.75596 1.00000
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