Er(CuS2)2
Alexandria ALEXAlex-ID: agm096580775 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_165_spg2
CuS CuS2 Er2S3
2025-04-11 13:44:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096580775).
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 agm096580775
data_agm096580775
_cell_length_a 4.03856
_cell_length_b 5.47155
_cell_length_c 6.68359
_cell_angle_alpha 99.01120
_cell_angle_beta 104.34011
_cell_angle_gamma 86.76016
_cell_volume 141.29680
_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
Er1 Er 0.83506 0.42681 0.01558 1.00000
Cu1 Cu 0.32168 0.97547 0.94754 1.00000
Cu2 Cu 0.48610 0.00456 0.52033 1.00000
S1 S 0.40789 0.72993 0.21908 1.00000
S2 S 0.77497 0.82269 0.80064 1.00000
S3 S 0.43204 0.25082 0.25933 1.00000
S4 S 0.24226 0.28971 0.73750 1.00000
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