Tl4SnS3
Alexandria ALEXAlex-ID: agm006100007 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_1392_spg9
Tl2Sn2S3 Tl2S
2023-10-07 04:20:34.035124
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006100007).
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 agm006100007
data_agm006100007
_cell_length_a 7.31040
_cell_length_b 7.87451
_cell_length_c 12.58396
_cell_angle_alpha 121.48118
_cell_angle_beta 90.00000
_cell_angle_gamma 117.65729
_cell_volume 518.25306
_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
S1 S 0.64210 0.31396 0.86821 1.00000
S2 S 0.67186 0.31396 0.36821 1.00000
S3 S 0.34215 0.62584 0.55798 1.00000
S4 S 0.28370 0.62584 0.05798 1.00000
S5 S 0.82420 0.87431 0.83353 1.00000
S6 S 0.05012 0.87431 0.33353 1.00000
Tl1 Tl 0.29200 0.20078 0.98680 1.00000
Tl2 Tl 0.90878 0.20078 0.48680 1.00000
Tl3 Tl 0.49630 0.35922 0.59945 1.00000
Tl4 Tl 0.86292 0.35922 0.09945 1.00000
Tl5 Tl 0.07175 0.58192 0.83689 1.00000
Tl6 Tl 0.51017 0.58192 0.33689 1.00000
Tl7 Tl 0.07761 0.82231 0.55920 1.00000
Tl8 Tl 0.74471 0.82231 0.05920 1.00000
Sn1 Sn 0.72257 0.00139 0.70779 1.00000
Sn2 Sn 0.27882 0.00139 0.20779 1.00000
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