BC2
Alexandria ALEXAlex-ID: agm006148331 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_3577_spg3
B4C C
2023-08-18 16:04:08.792133
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006148331).
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 agm006148331
data_agm006148331
_cell_length_a 5.86846
_cell_length_b 5.86846
_cell_length_c 3.76200
_cell_angle_alpha 89.24745
_cell_angle_beta 90.75255
_cell_angle_gamma 143.20212
_cell_volume 77.59767
_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
B1 B 0.21667 0.85806 0.54292 1.00000
B2 B 0.78129 0.63972 0.21478 1.00000
B3 B 0.13972 0.28129 0.28522 1.00000
B4 B 0.35806 0.71667 0.95708 1.00000
C1 C 0.51184 0.50848 0.51702 1.00000
C2 C 0.97495 0.47495 0.75000 1.00000
C3 C 0.82650 0.16872 0.50160 1.00000
C4 C 0.50606 0.00606 0.25000 1.00000
C5 C 0.66872 0.32650 0.99840 1.00000
C6 C 0.33313 0.17460 0.75568 1.00000
C7 C 0.00848 0.01184 0.98298 1.00000
C8 C 0.67460 0.83313 0.74432 1.00000
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