Li2B6C
Alexandria ALEXAlex-ID: agm005777932 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2782_spg12
LiB6C LiB3 LiBC
2023-07-08 11:32:43.008712
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005777932).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005777932
data_agm005777932
_cell_length_a 7.47542
_cell_length_b 5.71615
_cell_length_c 5.44706
_cell_angle_alpha 90.00000
_cell_angle_beta 52.82331
_cell_angle_gamma 90.00000
_cell_volume 185.45459
_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 0.87659 0.49974 0.86215 1.00000
Li2 Li 0.62341 0.99974 0.63785 1.00000
Li3 Li 0.37659 0.00026 0.36215 1.00000
Li4 Li 0.12341 0.50026 0.13785 1.00000
B1 B 0.02223 0.00002 0.21429 1.00000
B2 B 0.64700 0.65322 0.36060 1.00000
B3 B 0.85321 0.84655 0.13922 1.00000
B4 B 0.64679 0.34655 0.36078 1.00000
B5 B 0.85300 0.15322 0.13940 1.00000
B6 B 0.47777 0.50002 0.28571 1.00000
B7 B 0.97777 0.99998 0.78571 1.00000
B8 B 0.35300 0.34678 0.63940 1.00000
B9 B 0.14679 0.15345 0.86078 1.00000
B10 B 0.35321 0.65345 0.63922 1.00000
B11 B 0.14700 0.84678 0.86060 1.00000
B12 B 0.52223 0.49998 0.71429 1.00000
C1 C 0.50000 0.50000 0.00000 1.00000
C2 C 0.00000 0.00000 0.50000 1.00000
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