PmY(ErS2)2
Alexandria ALEXAlex-ID: agm041471402 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_74_spg74
PmY4S5 PmEr4S5 Pm4YS5
2025-03-02 03:59:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm041471402).
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 agm041471402
data_agm041471402
_cell_length_a 7.84402
_cell_length_b 7.84402
_cell_length_c 7.84402
_cell_angle_alpha 120.19535
_cell_angle_beta 119.79846
_cell_angle_gamma 90.00570
_cell_volume 341.28279
_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 0.50000 0.50000 0.50000 1.00000
Pm2 Pm 0.50000 0.00000 0.00000 1.00000
Y1 Y 0.00000 0.00000 0.00000 1.00000
Y2 Y 0.50000 0.00000 0.50000 1.00000
Er1 Er 0.00000 0.00000 0.50000 1.00000
Er2 Er 0.00000 0.50000 0.00000 1.00000
Er3 Er 0.50000 0.50000 0.00000 1.00000
Er4 Er 0.00000 0.50000 0.50000 1.00000
S1 S 0.23704 0.74813 0.48891 1.00000
S2 S 0.75922 0.74813 0.01109 1.00000
S3 S 0.24078 0.25187 0.98891 1.00000
S4 S 0.76296 0.25187 0.51109 1.00000
S5 S 0.75554 0.75178 0.49623 1.00000
S6 S 0.75554 0.25931 0.00377 1.00000
S7 S 0.24446 0.74069 0.99623 1.00000
S8 S 0.24446 0.24822 0.50377 1.00000
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