Y3AsS6
Alexandria ALEXAlex-ID: agm003574366 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_290_spg36
As2S3 Y2S3
2022-04-02 03:12:30.020929
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003574366).
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 agm003574366
data_agm003574366
_cell_length_a 6.70553
_cell_length_b 8.48713
_cell_length_c 8.48713
_cell_angle_alpha 102.62414
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 471.33131
_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 0.48265 0.91764 0.71564 1.00000
Y2 Y 0.98265 0.71564 0.91764 1.00000
Y3 Y 0.39330 0.40213 0.59787 1.00000
Y4 Y 0.89330 0.59787 0.40213 1.00000
Y5 Y 0.98265 0.08236 0.28436 1.00000
Y6 Y 0.48265 0.28436 0.08236 1.00000
As1 As 0.01116 0.17759 0.82241 1.00000
As2 As 0.51116 0.82241 0.17759 1.00000
S1 S 0.18627 0.69144 0.63765 1.00000
S2 S 0.68627 0.63765 0.69144 1.00000
S3 S 0.18245 0.41965 0.90060 1.00000
S4 S 0.68245 0.90060 0.41965 1.00000
S5 S 0.24109 0.01595 0.98405 1.00000
S6 S 0.63707 0.23061 0.76939 1.00000
S7 S 0.13707 0.76939 0.23061 1.00000
S8 S 0.74109 0.98405 0.01595 1.00000
S9 S 0.18245 0.09940 0.58035 1.00000
S10 S 0.68245 0.58035 0.09940 1.00000
S11 S 0.18627 0.36235 0.30856 1.00000
S12 S 0.68627 0.30856 0.36235 1.00000
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