CsLiCuCl3
Alexandria ALEXAlex-ID: agm005025902 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_3_spg12
CsLiCl2 Cs3Cu3Cl8 LiCl Cu
2022-07-06 02:17:01.192499
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005025902).
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 agm005025902
data_agm005025902
_cell_length_a 7.57346
_cell_length_b 7.57346
_cell_length_c 7.75013
_cell_angle_alpha 69.50381
_cell_angle_beta 69.50381
_cell_angle_gamma 58.93882
_cell_volume 348.63569
_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 0.71550 0.71550 0.81115 1.00000
Cs2 Cs 0.28450 0.28450 0.18885 1.00000
Li1 Li 0.08297 0.08297 0.74396 1.00000
Li2 Li 0.91703 0.91703 0.25604 1.00000
Cu1 Cu 0.30619 0.69381 0.50000 1.00000
Cu2 Cu 0.69381 0.30619 0.50000 1.00000
Cl1 Cl 0.26564 0.26564 0.65992 1.00000
Cl2 Cl 0.22891 0.72161 0.78668 1.00000
Cl3 Cl 0.72161 0.22891 0.78668 1.00000
Cl4 Cl 0.27839 0.77109 0.21332 1.00000
Cl5 Cl 0.77109 0.27839 0.21332 1.00000
Cl6 Cl 0.73436 0.73436 0.34008 1.00000
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