LiCaBr3
Alexandria ALEXAlex-ID: agm005723079 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_3967_spg12
CaBr2 LiBr
2023-07-04 13:34:55.740196
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005723079).
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 agm005723079
data_agm005723079
_cell_length_a 7.07935
_cell_length_b 7.30942
_cell_length_c 6.99505
_cell_angle_alpha 80.55724
_cell_angle_beta 70.19691
_cell_angle_gamma 61.03586
_cell_volume 297.96341
_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 0.33476 0.33049 0.50000 1.00000
Li2 Li 0.66524 0.66951 0.50000 1.00000
Ca1 Ca 0.15843 0.68313 0.00000 1.00000
Ca2 Ca 0.84157 0.31687 1.00000 1.00000
Br1 Br 0.73981 1.00000 0.25358 1.00000
Br2 Br 0.26019 0.00000 0.74642 1.00000
Br3 Br 0.05619 0.37198 0.26120 1.00000
Br4 Br 0.57184 0.37198 0.73880 1.00000
Br5 Br 0.94381 0.62802 0.73880 1.00000
Br6 Br 0.42816 0.62802 0.26120 1.00000
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