Li5(BC)6
Alexandria ALEXAlex-ID: agm006172014 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A5B6C6_5_spg164
LiB6C C LiBC
2023-09-10 12:22:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006172014).
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 agm006172014
data_agm006172014
_cell_length_a 2.74231
_cell_length_b 2.74231
_cell_length_c 20.49339
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 133.46852
_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 0.33333 0.66667 0.07129 1.00000
C2 C 0.66667 0.33333 0.24222 1.00000
C3 C 0.33333 0.66667 0.41404 1.00000
C4 C 0.66667 0.33333 0.58596 1.00000
C5 C 0.33333 0.66667 0.75778 1.00000
C6 C 0.66667 0.33333 0.92871 1.00000
B1 B 0.33333 0.66667 0.24187 1.00000
B2 B 0.66667 0.33333 0.06805 1.00000
B3 B 0.33333 0.66667 0.58601 1.00000
B4 B 0.66667 0.33333 0.41399 1.00000
B5 B 0.33333 0.66667 0.93195 1.00000
B6 B 0.66667 0.33333 0.75813 1.00000
Li1 Li 0.00000 0.00000 0.15502 1.00000
Li2 Li 0.00000 0.00000 0.32784 1.00000
Li3 Li 0.00000 0.00000 0.50000 1.00000
Li4 Li 0.00000 0.00000 0.67216 1.00000
Li5 Li 0.00000 0.00000 0.84498 1.00000
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