Li(B3C)2
Alexandria ALEXAlex-ID: agm005755063 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2835_spg2
LiB6C C
2023-07-12 21:00:44.749077
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755063).
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 agm005755063
data_agm005755063
_cell_length_a 2.69995
_cell_length_b 3.55842
_cell_length_c 12.33217
_cell_angle_alpha 91.45966
_cell_angle_beta 91.05899
_cell_angle_gamma 53.10034
_cell_volume 94.71733
_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 0.00000 0.00000 0.00000 1.00000
B1 B 0.99435 0.49909 0.92324 1.00000
B2 B 0.39718 0.58308 0.84285 1.00000
B3 B 0.59983 0.97874 0.84296 1.00000
B4 B 0.60282 0.41692 0.15715 1.00000
B5 B 0.00565 0.50091 0.07676 1.00000
B6 B 0.40017 0.02126 0.15704 1.00000
C1 C 0.24994 0.49997 0.50000 1.00000
C2 C 0.75006 0.50003 0.50000 1.00000
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