Li3AlCl6
Alexandria ALEXAlex-ID: agm071295871 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2645_spg212
LiAlCl4 LiCl
2024-08-07 01:07:42.969397
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071295871).
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 agm071295871
data_agm071295871
_cell_length_a 10.50745
_cell_length_b 10.50745
_cell_length_c 10.50745
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1160.08963
_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 0.62500 0.82591 0.42409 1.00000
Li2 Li 0.87500 0.17409 0.92409 1.00000
Li3 Li 0.37500 0.32591 0.07591 1.00000
Li4 Li 0.12500 0.67409 0.57591 1.00000
Li5 Li 0.42409 0.62500 0.82591 1.00000
Li6 Li 0.92409 0.87500 0.17409 1.00000
Li7 Li 0.07591 0.37500 0.32591 1.00000
Li8 Li 0.57591 0.12500 0.67409 1.00000
Li9 Li 0.82591 0.42409 0.62500 1.00000
Li10 Li 0.17409 0.92409 0.87500 1.00000
Li11 Li 0.32591 0.07591 0.37500 1.00000
Li12 Li 0.67409 0.57591 0.12500 1.00000
Al1 Al 0.12500 0.12500 0.12500 1.00000
Al2 Al 0.37500 0.87500 0.62500 1.00000
Al3 Al 0.87500 0.62500 0.37500 1.00000
Al4 Al 0.62500 0.37500 0.87500 1.00000
Cl1 Cl 0.88430 0.64174 0.15074 1.00000
Cl2 Cl 0.61570 0.35826 0.65074 1.00000
Cl3 Cl 0.11570 0.14174 0.34926 1.00000
Cl4 Cl 0.38430 0.85826 0.84926 1.00000
Cl5 Cl 0.15074 0.88430 0.64174 1.00000
Cl6 Cl 0.65074 0.61570 0.35826 1.00000
Cl7 Cl 0.34926 0.11570 0.14174 1.00000
Cl8 Cl 0.84926 0.38430 0.85826 1.00000
Cl9 Cl 0.64174 0.15074 0.88430 1.00000
Cl10 Cl 0.35826 0.65074 0.61570 1.00000
Cl11 Cl 0.14174 0.34926 0.11570 1.00000
Cl12 Cl 0.85826 0.84926 0.38430 1.00000
Cl13 Cl 0.89174 0.63430 0.59926 1.00000
Cl14 Cl 0.60826 0.36570 0.09926 1.00000
Cl15 Cl 0.39174 0.86570 0.40074 1.00000
Cl16 Cl 0.10826 0.13430 0.90074 1.00000
Cl17 Cl 0.13430 0.90074 0.10826 1.00000
Cl18 Cl 0.86570 0.40074 0.39174 1.00000
Cl19 Cl 0.36570 0.09926 0.60826 1.00000
Cl20 Cl 0.63430 0.59926 0.89174 1.00000
Cl21 Cl 0.40074 0.39174 0.86570 1.00000
Cl22 Cl 0.90074 0.10826 0.13430 1.00000
Cl23 Cl 0.59926 0.89174 0.63430 1.00000
Cl24 Cl 0.09926 0.60826 0.36570 1.00000
