Li3Br2Cl
Alexandria ALEXAlex-ID: agm005602196 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_128_spg9
LiBr LiCl
2023-08-22 08:42:28.154093
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602196).
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 agm005602196
data_agm005602196
_cell_length_a 7.09703
_cell_length_b 7.09703
_cell_length_c 7.04372
_cell_angle_alpha 99.54792
_cell_angle_beta 99.54793
_cell_angle_gamma 120.01769
_cell_volume 289.78498
_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 0.05286 0.20277 0.37053 1.00000
Li2 Li 0.20277 0.05286 0.87053 1.00000
Li3 Li 0.89027 0.37381 0.88994 1.00000
Li4 Li 0.37381 0.89027 0.38994 1.00000
Li5 Li 0.56864 0.73788 0.89123 1.00000
Li6 Li 0.73788 0.56864 0.39123 1.00000
Br1 Br 0.59421 0.42767 0.00656 1.00000
Br2 Br 0.76499 0.25829 0.50600 1.00000
Br3 Br 0.42767 0.59421 0.50656 1.00000
Br4 Br 0.25829 0.76499 0.00600 1.00000
Cl1 Cl 0.09295 0.93068 0.50701 1.00000
Cl2 Cl 0.93068 0.09295 0.00701 1.00000
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