Tl3(SeS4)2
Alexandria ALEXAlex-ID: agm005644713 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C8_616_spg12
Tl2S5 Tl2Se5 SeS7
2023-06-16 12:45:54.658281
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644713).
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 agm005644713
data_agm005644713
_cell_length_a 9.43780
_cell_length_b 7.09097
_cell_length_c 7.09096
_cell_angle_alpha 112.20627
_cell_angle_beta 94.02466
_cell_angle_gamma 94.02305
_cell_volume 435.85995
_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 0.50000 0.00000 0.00000 1.00000
Tl2 Tl 0.00000 0.33964 0.66036 1.00000
Tl3 Tl 1.00000 0.66036 0.33964 1.00000
Se1 Se 0.21089 0.31698 0.31698 1.00000
Se2 Se 0.78911 0.68302 0.68302 1.00000
S1 S 0.33752 0.56850 0.56850 1.00000
S2 S 0.66248 0.43150 0.43150 1.00000
S3 S 0.80311 0.25858 0.25858 1.00000
S4 S 0.19689 0.74142 0.74142 1.00000
S5 S 0.56210 0.60825 0.10911 1.00000
S6 S 0.56210 0.10911 0.60825 1.00000
S7 S 0.43790 0.89089 0.39175 1.00000
S8 S 0.43790 0.39175 0.89089 1.00000
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