LiTlS14
Alexandria ALEXAlex-ID: agm005756192 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_83_spg74
TlS11 Li2S LiS13
2023-07-23 17:38:56.274063
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756192).
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 agm005756192
data_agm005756192
_cell_length_a 12.02484
_cell_length_b 12.02484
_cell_length_c 12.02484
_cell_angle_alpha 143.06003
_cell_angle_beta 106.35350
_cell_angle_gamma 85.36382
_cell_volume 970.81535
_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 0.50000 0.00000 0.00000 1.00000
Li2 Li 0.50000 0.50000 0.50000 1.00000
Tl1 Tl 0.17700 0.75000 0.42700 1.00000
Tl2 Tl 0.82300 0.25000 0.57300 1.00000
S1 S 0.21972 0.30424 0.91548 1.00000
S2 S 0.78028 0.69576 0.08452 1.00000
S3 S 0.88875 0.80424 0.08452 1.00000
S4 S 0.11125 0.19576 0.91548 1.00000
S5 S 0.48648 0.85822 0.62827 1.00000
S6 S 0.51352 0.14178 0.37173 1.00000
S7 S 0.72995 0.35822 0.37173 1.00000
S8 S 0.27005 0.64178 0.62827 1.00000
S9 S 0.69800 0.84495 0.85305 1.00000
S10 S 0.30200 0.15505 0.14695 1.00000
S11 S 0.49190 0.34495 0.14695 1.00000
S12 S 0.50810 0.65505 0.85305 1.00000
S13 S 0.18002 0.61090 0.06642 1.00000
S14 S 0.81998 0.88640 0.43088 1.00000
S15 S 0.04448 0.11090 0.43088 1.00000
S16 S 0.95552 0.38640 0.06642 1.00000
S17 S 0.81998 0.38910 0.93358 1.00000
S18 S 0.18002 0.11360 0.56912 1.00000
S19 S 0.95552 0.88910 0.56912 1.00000
S20 S 0.04448 0.61360 0.93358 1.00000
S21 S 0.76025 0.14152 0.08784 1.00000
S22 S 0.23975 0.32760 0.38127 1.00000
S23 S 0.55367 0.64152 0.38127 1.00000
S24 S 0.44633 0.82760 0.08784 1.00000
S25 S 0.23975 0.85848 0.91216 1.00000
S26 S 0.76025 0.67240 0.61873 1.00000
S27 S 0.44633 0.35848 0.61873 1.00000
S28 S 0.55367 0.17240 0.91216 1.00000
