Cs(LiTl2)6
Alexandria ALEXAlex-ID: agm003685986 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_10_spg166
CsTl11 LiTl CsTl3
2022-04-28 08:59:37.864610
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003685986).
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 agm003685986
data_agm003685986
_cell_length_a 8.38267
_cell_length_b 8.38267
_cell_length_c 8.38267
_cell_angle_alpha 104.54636
_cell_angle_beta 104.54636
_cell_angle_gamma 104.54636
_cell_volume 519.91634
_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
Cs1 Cs 0.00000 0.00000 0.00000 1.00000
Li1 Li 0.70362 0.26003 0.26003 1.00000
Li2 Li 0.26003 0.26003 0.70362 1.00000
Li3 Li 0.26003 0.70362 0.26003 1.00000
Li4 Li 0.73997 0.73997 0.29638 1.00000
Li5 Li 0.29638 0.73997 0.73997 1.00000
Li6 Li 0.73997 0.29638 0.73997 1.00000
Tl1 Tl 0.88050 0.11950 0.50000 1.00000
Tl2 Tl 0.83605 0.57376 0.57376 1.00000
Tl3 Tl 0.57376 0.57376 0.83605 1.00000
Tl4 Tl 0.42624 0.16395 0.42624 1.00000
Tl5 Tl 0.42624 0.42624 0.16395 1.00000
Tl6 Tl 0.16395 0.42624 0.42624 1.00000
Tl7 Tl 0.11950 0.50000 0.88050 1.00000
Tl8 Tl 0.50000 0.88050 0.11950 1.00000
Tl9 Tl 0.11950 0.88050 0.50000 1.00000
Tl10 Tl 0.88050 0.50000 0.11950 1.00000
Tl11 Tl 0.50000 0.11950 0.88050 1.00000
Tl12 Tl 0.57376 0.83605 0.57376 1.00000
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