LiCBrO2
Alexandria ALEXAlex-ID: agm005014374 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1873_spg11
CO2 LiBr
2022-08-04 13:25:11.366219
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014374).
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
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# CIF generated by HEAS from Alexandria entry agm005014374
data_agm005014374
_cell_length_a 4.89642
_cell_length_b 7.47907
_cell_length_c 5.71440
_cell_angle_alpha 89.00106
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 209.23322
_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 0.75000 0.37827 0.61479 1.00000
Li2 Li 0.25000 0.62173 0.38521 1.00000
C1 C 0.25000 0.86888 0.79872 1.00000
C2 C 0.75000 0.13112 0.20128 1.00000
Br1 Br 0.75000 0.59755 0.26445 1.00000
Br2 Br 0.25000 0.40245 0.73555 1.00000
O1 O 0.75000 0.11938 0.99720 1.00000
O2 O 0.25000 0.88062 0.00280 1.00000
O3 O 0.25000 0.85950 0.59300 1.00000
O4 O 0.75000 0.14050 0.40700 1.00000
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