Y2ErS3
Alexandria ALEXAlex-ID: agm034060587 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Y4ErS5 YEr4S5
2025-01-25 06:27:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034060587).
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 agm034060587
data_agm034060587
_cell_length_a 12.89009
_cell_length_b 12.28490
_cell_length_c 6.77082
_cell_angle_alpha 79.39775
_cell_angle_beta 69.51750
_cell_angle_gamma 31.08475
_cell_volume 503.52418
_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
Y1 Y 0.99949 0.99949 0.50051 1.00000
Y2 Y 0.41765 0.41765 0.58235 1.00000
Y3 Y 0.83235 0.83235 0.66765 1.00000
Y4 Y 0.25051 0.25051 0.74949 1.00000
Y5 Y 0.74949 0.74949 0.25051 1.00000
Y6 Y 0.66765 0.66765 0.83235 1.00000
Y7 Y 0.58235 0.58235 0.41765 1.00000
Y8 Y 0.50051 0.50051 0.99949 1.00000
Er1 Er 0.91707 0.91707 0.08293 1.00000
Er2 Er 0.33293 0.33293 0.16707 1.00000
Er3 Er 0.16707 0.16707 0.33293 1.00000
Er4 Er 0.08293 0.08293 0.91707 1.00000
S1 S 0.66555 0.16600 0.83802 1.00000
S2 S 0.16600 0.66555 0.33043 1.00000
S3 S 0.58445 0.08400 0.41198 1.00000
S4 S 0.08400 0.58445 0.91957 1.00000
S5 S 0.49585 0.00415 0.00415 1.00000
S6 S 0.00415 0.49585 0.49585 1.00000
S7 S 0.91957 0.41198 0.08400 1.00000
S8 S 0.41198 0.91957 0.58445 1.00000
S9 S 0.33043 0.83802 0.16600 1.00000
S10 S 0.83802 0.33043 0.66555 1.00000
S11 S 0.75415 0.24585 0.24585 1.00000
S12 S 0.24585 0.75415 0.75415 1.00000
