K2Rb(ErS2)3
Alexandria ALEXAlex-ID: agm034684298 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
RbErS2 KErS2
2024-08-25 00:10:35.240240
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034684298).
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 agm034684298
data_agm034684298
_cell_length_a 9.68535
_cell_length_b 9.68535
_cell_length_c 8.80507
_cell_angle_alpha 70.20811
_cell_angle_beta 70.20811
_cell_angle_gamma 23.99601
_cell_volume 315.13128
_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
K1 K 0.16686 0.16686 0.16682 1.00000
K2 K 0.83314 0.83314 0.83318 1.00000
Rb1 Rb 0.50000 0.50000 0.50000 1.00000
Er1 Er 0.50000 0.50000 0.00000 1.00000
Er2 Er 0.16714 0.16714 0.66824 1.00000
Er3 Er 0.83286 0.83286 0.33176 1.00000
S1 S 0.67909 0.67909 0.44627 1.00000
S2 S 0.34448 0.34448 0.11069 1.00000
S3 S 0.32091 0.32091 0.55373 1.00000
S4 S 0.01228 0.01228 0.78189 1.00000
S5 S 0.98772 0.98772 0.21811 1.00000
S6 S 0.65552 0.65552 0.88931 1.00000
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