YTm(AlS3)2
Alexandria ALEXAlex-ID: agm004972088 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_224_spg148
Y3AlS6 Al2S3 Tm2S3
2022-07-17 15:48:13.833671
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004972088).
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 agm004972088
data_agm004972088
_cell_length_a 6.40351
_cell_length_b 6.40346
_cell_length_c 7.35417
_cell_angle_alpha 90.00173
_cell_angle_beta 115.80707
_cell_angle_gamma 119.99909
_cell_volume 225.75944
_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 0.99665 0.49783 0.48038 1.00000
Tm1 Tm 0.99660 0.99779 0.98028 1.00000
Al1 Al 0.64914 0.82405 0.45913 1.00000
Al2 Al 0.34392 0.17143 0.50130 1.00000
S1 S 0.50987 0.93097 0.69815 1.00000
S2 S 0.48333 0.06465 0.26235 1.00000
S3 S 0.85881 0.79313 0.26235 1.00000
S4 S 0.21178 0.41762 0.26237 1.00000
S5 S 0.78121 0.57788 0.69811 1.00000
S6 S 0.13426 0.20231 0.69810 1.00000
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