Ce2Sm3ErS6
Alexandria ALEXAlex-ID: agm034654957 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_201_spg12
CeSm4S5 Ce3SmS4 CeEr2S3
2025-01-22 01:00:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034654957).
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 agm034654957
data_agm034654957
_cell_length_a 8.93285
_cell_length_b 8.93285
_cell_length_c 7.99315
_cell_angle_alpha 76.94017
_cell_angle_beta 103.05983
_cell_angle_gamma 154.22877
_cell_volume 269.75740
_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
Ce1 Ce 0.83107 0.16893 0.16471 1.00000
Ce2 Ce 0.16893 0.83107 0.83529 1.00000
Sm1 Sm 0.50000 0.50000 0.50000 1.00000
Sm2 Sm 0.16615 0.83385 0.33280 1.00000
Sm3 Sm 0.83385 0.16615 0.66720 1.00000
Er1 Er 0.50000 0.50000 0.00000 1.00000
S1 S 0.33832 0.66168 0.91752 1.00000
S2 S 0.66663 0.33337 0.58254 1.00000
S3 S 0.66168 0.33832 0.08248 1.00000
S4 S 0.00096 0.99904 0.75963 1.00000
S5 S 0.99904 0.00096 0.24037 1.00000
S6 S 0.33337 0.66663 0.41746 1.00000
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