Tl(SeS3)2
Alexandria ALEXAlex-ID: agm005669382 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3285_spg1
Tl2S5 Tl2Se5 SeS7
2023-07-09 19:03:04.584977
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669382).
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 agm005669382
data_agm005669382
_cell_length_a 7.21305
_cell_length_b 8.85607
_cell_length_c 7.44052
_cell_angle_alpha 117.78740
_cell_angle_beta 86.93335
_cell_angle_gamma 130.70040
_cell_volume 295.71230
_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
Tl1 Tl 0.92176 0.88602 0.82988 1.00000
Se1 Se 0.23452 0.47414 0.82536 1.00000
Se2 Se 0.58071 0.40750 0.19604 1.00000
S1 S 0.76204 0.82031 0.37135 1.00000
S2 S 0.79154 0.42023 0.98307 1.00000
S3 S 0.10604 0.67305 0.59100 1.00000
S4 S 0.16748 0.56417 0.13528 1.00000
S5 S 0.04131 0.96649 0.26225 1.00000
S6 S 0.39459 0.78808 0.80571 1.00000
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