PrY2(ErS2)3
Alexandria ALEXAlex-ID: agm044783503 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_498_spg12
Y4ErS5 PrErS2 PrEr4S5
2025-04-01 21:53:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044783503).
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 agm044783503
data_agm044783503
_cell_length_a 8.75610
_cell_length_b 8.75610
_cell_length_c 7.89412
_cell_angle_alpha 77.36603
_cell_angle_beta 102.63397
_cell_angle_gamma 154.22288
_cell_volume 256.48930
_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
Pr1 Pr 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.16276 0.83724 0.33500 1.00000
Y2 Y 0.83724 0.16276 0.66500 1.00000
Er1 Er 0.50000 0.50000 0.00000 1.00000
Er2 Er 0.83393 0.16607 0.16862 1.00000
Er3 Er 0.16607 0.83393 0.83138 1.00000
S1 S 0.67256 0.32744 0.59129 1.00000
S2 S 0.33295 0.66705 0.91961 1.00000
S3 S 0.32744 0.67256 0.40871 1.00000
S4 S 0.00303 0.99697 0.76655 1.00000
S5 S 0.99697 0.00303 0.23345 1.00000
S6 S 0.66705 0.33295 0.08039 1.00000
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