Li(BC)3
Alexandria ALEXAlex-ID: agm006171981 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_2014_spg12
LiB6C C LiBC
2023-09-10 17:47:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006171981).
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 agm006171981
data_agm006171981
_cell_length_a 7.09291
_cell_length_b 7.09290
_cell_length_c 8.56922
_cell_angle_alpha 119.70770
_cell_angle_beta 119.70770
_cell_angle_gamma 21.96229
_cell_volume 139.18127
_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
C1 C 0.02186 0.02186 0.75600 1.00000
C2 C 0.97017 0.97017 0.21852 1.00000
C3 C 0.69649 0.69649 0.78148 1.00000
C4 C 0.64481 0.64481 0.24400 1.00000
C5 C 0.34838 0.34838 0.73382 1.00000
C6 C 0.31829 0.31829 0.26618 1.00000
B1 B 0.87302 0.87302 0.25845 1.00000
B2 B 0.14032 0.14032 0.78000 1.00000
B3 B 0.52634 0.52634 0.22000 1.00000
B4 B 0.79364 0.79364 0.74155 1.00000
B5 B 0.20230 0.20230 0.25004 1.00000
B6 B 0.46437 0.46437 0.74996 1.00000
Li1 Li 0.33333 0.33333 0.00000 1.00000
Li2 Li 0.83333 0.83333 0.50000 1.00000
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