LiTl3S2
Alexandria ALEXAlex-ID: agm005692854 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1067_spg12
Tl2S Li2S
2023-08-22 12:33:01.439602
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692854).
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 agm005692854
data_agm005692854
_cell_length_a 4.07229
_cell_length_b 8.95108
_cell_length_c 10.17396
_cell_angle_alpha 74.36848
_cell_angle_beta 78.45526
_cell_angle_gamma 76.85155
_cell_volume 343.94351
_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
Li1 Li 0.42778 0.49343 0.65101 1.00000
Li2 Li 0.57222 0.50657 0.34899 1.00000
Tl1 Tl 0.05057 0.14727 0.75158 1.00000
Tl2 Tl 0.94943 0.85273 0.24842 1.00000
Tl3 Tl 0.65181 0.69707 0.99930 1.00000
Tl4 Tl 0.34819 0.30293 0.00070 1.00000
Tl5 Tl 0.77227 0.81992 0.63555 1.00000
Tl6 Tl 0.22773 0.18008 0.36445 1.00000
S1 S 0.85615 0.47987 0.80782 1.00000
S2 S 0.14385 0.52013 0.19218 1.00000
S3 S 0.59618 0.26508 0.54255 1.00000
S4 S 0.40382 0.73492 0.45745 1.00000
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