Tl5Se2S
Alexandria ALEXAlex-ID: agm003473449 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_412_spg63
Tl2S5 Tl2S Tl2Se
2022-02-23 05:15:34.603345
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003473449).
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 agm003473449
data_agm003473449
_cell_length_a 5.97706
_cell_length_b 8.35483
_cell_length_c 14.49426
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 110.95906
_cell_volume 675.91456
_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 0.94855 0.89711 0.87204 1.00000
Tl2 Tl 0.94855 0.89711 0.62796 1.00000
Tl3 Tl 0.30440 0.60880 0.42488 1.00000
Tl4 Tl 0.30440 0.60880 0.07512 1.00000
Tl5 Tl 0.76686 0.53373 0.25000 1.00000
Tl6 Tl 0.23314 0.46627 0.75000 1.00000
Tl7 Tl 0.69560 0.39120 0.57512 1.00000
Tl8 Tl 0.69560 0.39120 0.92488 1.00000
Tl9 Tl 0.05145 0.10289 0.12796 1.00000
Tl10 Tl 0.05145 0.10289 0.37204 1.00000
Se1 Se 0.85352 0.70704 0.45056 1.00000
Se2 Se 0.85352 0.70704 0.04944 1.00000
Se3 Se 0.14648 0.29296 0.54944 1.00000
Se4 Se 0.14648 0.29296 0.95056 1.00000
S1 S 0.79026 0.58051 0.75000 1.00000
S2 S 0.20974 0.41949 0.25000 1.00000
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