Nd2Sm(ErS2)3
Alexandria ALEXAlex-ID: agm041867201 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_521_spg12
Sm4ErS5 NdSm4S5 Nd2Er3S5
2025-01-16 07:45:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm041867201).
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 agm041867201
data_agm041867201
_cell_length_a 8.83732
_cell_length_b 8.83732
_cell_length_c 7.97914
_cell_angle_alpha 77.32238
_cell_angle_beta 102.67762
_cell_angle_gamma 154.31977
_cell_volume 263.11330
_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 0.16498 0.83502 0.83662 1.00000
Nd2 Nd 0.83502 0.16498 0.16338 1.00000
Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Er1 Er 0.50000 0.50000 0.50000 1.00000
Er2 Er 0.83166 0.16834 0.66764 1.00000
Er3 Er 0.16834 0.83166 0.33236 1.00000
S1 S 0.66660 0.33340 0.09784 1.00000
S2 S 0.33409 0.66591 0.42880 1.00000
S3 S 0.33340 0.66660 0.90216 1.00000
S4 S 0.00613 0.99387 0.26332 1.00000
S5 S 0.99387 0.00613 0.73668 1.00000
S6 S 0.66591 0.33409 0.57120 1.00000
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