Tl2(SbS2)3
Alexandria ALEXAlex-ID: agm005602969 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_239_spg12
TlSbS2 Sb2S3 TlS11
2023-06-12 23:59:39.507802
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602969).
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 agm005602969
data_agm005602969
_cell_length_a 6.78984
_cell_length_b 6.80797
_cell_length_c 7.91419
_cell_angle_alpha 81.80033
_cell_angle_beta 73.38089
_cell_angle_gamma 60.08807
_cell_volume 303.85559
_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 0.16428 0.67143 0.50000 1.00000
Tl2 Tl 0.83572 0.32857 0.50000 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.33357 0.33286 0.00000 1.00000
Sb3 Sb 0.66643 0.66714 0.00000 1.00000
S1 S 0.40164 0.66191 0.79751 1.00000
S2 S 0.73852 0.00000 0.79062 1.00000
S3 S 0.06355 0.33809 0.79751 1.00000
S4 S 0.26148 0.00000 0.20938 1.00000
S5 S 0.59836 0.33809 0.20249 1.00000
S6 S 0.93645 0.66191 0.20249 1.00000
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