BC3
Alexandria ALEXAlex-ID: agm006148508 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_2085_spg5
B4C C
2023-08-18 12:06:10.644889
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006148508).
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 agm006148508
data_agm006148508
_cell_length_a 4.50454
_cell_length_b 4.51863
_cell_length_c 5.17076
_cell_angle_alpha 106.60340
_cell_angle_beta 106.69662
_cell_angle_gamma 49.08669
_cell_volume 75.48695
_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 0.98902 0.00977 0.99909 1.00000
B2 B 0.50852 0.09827 0.40063 1.00000
B3 B 0.06907 0.98555 0.51580 1.00000
C1 C 0.26863 0.72828 0.24469 1.00000
C2 C 0.32782 0.33907 0.15743 1.00000
C3 C 0.68076 0.65098 0.33185 1.00000
C4 C 0.90805 0.43067 0.58683 1.00000
C5 C 0.26832 0.72817 0.75320 1.00000
C6 C 0.33208 0.33941 0.67741 1.00000
C7 C 0.57048 0.08784 0.91496 1.00000
C8 C 0.66452 0.67391 0.83536 1.00000
C9 C 0.91272 0.42808 0.08274 1.00000
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