YEr2ScS6
Alexandria ALEXAlex-ID: agm004957724 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
Y2S3 Er2S3 Sc2S3
2022-08-03 02:03:17.878739
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004957724).
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 agm004957724
data_agm004957724
_cell_length_a 6.77330
_cell_length_b 6.77326
_cell_length_c 7.22356
_cell_angle_alpha 62.03870
_cell_angle_beta 62.04035
_cell_angle_gamma 59.99411
_cell_volume 241.28819
_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 0.81565 0.81569 0.55296 1.00000
Er1 Er 0.51811 0.51807 0.44580 1.00000
Er2 Er 0.01515 0.01519 0.95454 1.00000
Sc1 Sc 0.31977 0.31973 0.04067 1.00000
S1 S 0.59862 0.21810 0.24962 1.00000
S2 S 0.21802 0.93364 0.24963 1.00000
S3 S 0.93368 0.59868 0.24965 1.00000
S4 S 0.41444 0.70949 0.75743 1.00000
S5 S 0.70954 0.11852 0.75747 1.00000
S6 S 0.11861 0.41448 0.75744 1.00000
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