Li4Tl2Cl9
Alexandria ALEXAlex-ID: agm005644666 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C9_141_spg2
TlCl2 TlCl3 LiCl
2023-06-15 11:20:38.793756
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644666).
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 agm005644666
data_agm005644666
_cell_length_a 6.63258
_cell_length_b 6.63293
_cell_length_c 18.24835
_cell_angle_alpha 90.00506
_cell_angle_beta 90.00057
_cell_angle_gamma 60.00122
_cell_volume 695.26016
_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 0.33347 0.33334 0.98082 1.00000
Li2 Li 0.33340 0.33327 0.48962 1.00000
Li3 Li 0.66653 0.66666 0.01918 1.00000
Li4 Li 0.33298 0.33367 0.17522 1.00000
Li5 Li 0.66660 0.66673 0.51038 1.00000
Li6 Li 0.66674 0.66646 0.32857 1.00000
Li7 Li 0.33326 0.33354 0.67143 1.00000
Li8 Li 0.66702 0.66633 0.82478 1.00000
Tl1 Tl 0.99991 0.00002 0.36186 1.00000
Tl2 Tl 0.99972 0.00025 0.15139 1.00000
Tl3 Tl 0.00009 0.99998 0.63814 1.00000
Tl4 Tl 0.00028 0.99975 0.84861 1.00000
Cl1 Cl 0.99901 0.32100 0.75930 1.00000
Cl2 Cl 0.32143 0.67990 0.75925 1.00000
Cl3 Cl 0.68039 0.99849 0.75930 1.00000
Cl4 Cl 0.00099 0.67900 0.24070 1.00000
Cl5 Cl 0.67857 0.32010 0.24075 1.00000
Cl6 Cl 0.31961 0.00151 0.24070 1.00000
Cl7 Cl 0.62612 0.98366 0.41704 1.00000
Cl8 Cl 0.98369 0.39007 0.41705 1.00000
Cl9 Cl 0.39000 0.62616 0.41703 1.00000
Cl10 Cl 0.64395 0.02293 0.07985 1.00000
Cl11 Cl 0.33289 0.64435 0.07987 1.00000
Cl12 Cl 0.02252 0.33319 0.07982 1.00000
Cl13 Cl 0.37388 0.01634 0.58296 1.00000
Cl14 Cl 0.01631 0.60993 0.58295 1.00000
Cl15 Cl 0.61000 0.37384 0.58297 1.00000
Cl16 Cl 0.35605 0.97707 0.92015 1.00000
Cl17 Cl 0.66711 0.35565 0.92013 1.00000
Cl18 Cl 0.97748 0.66681 0.92018 1.00000
