BC
Alexandria ALEXAlex-ID: agm006147709 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_3528_spg12
B4C C
2023-08-18 12:20:17.581085
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147709).
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 agm006147709
data_agm006147709
_cell_length_a 7.12567
_cell_length_b 6.93184
_cell_length_c 6.93185
_cell_angle_alpha 158.06567
_cell_angle_beta 141.00719
_cell_angle_gamma 45.02433
_cell_volume 80.33042
_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 0.01145 0.34269 0.66876 1.00000
B2 B 0.58344 0.28656 0.29688 1.00000
B3 B 0.18507 0.15839 0.02668 1.00000
B4 B 0.97443 0.98774 0.98668 1.00000
B5 B 0.17041 0.77971 0.39070 1.00000
B6 B 0.95563 0.64991 0.30573 1.00000
C1 C 0.51506 0.16283 0.35224 1.00000
C2 C 0.60795 0.95899 0.64896 1.00000
C3 C 0.51987 0.84210 0.67777 1.00000
C4 C 0.60961 0.61925 0.99036 1.00000
C5 C 0.48534 0.49851 0.98683 1.00000
C6 C 0.13173 0.46332 0.66841 1.00000
获取直接链接