BC
Alexandria ALEXAlex-ID: agm006147689 · 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_3531_spg8
B4C C
2023-08-18 12:24:40.040811
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147689).
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 agm006147689
data_agm006147689
_cell_length_a 7.00970
_cell_length_b 7.80699
_cell_length_c 7.80699
_cell_angle_alpha 159.92603
_cell_angle_beta 144.04614
_cell_angle_gamma 42.11241
_cell_volume 85.73491
_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 0.08492 0.31443 0.77049 1.00000
B2 B 0.51724 0.16769 0.34955 1.00000
B3 B 0.93127 0.00295 0.92832 1.00000
B4 B 0.47822 0.95220 0.52602 1.00000
B5 B 0.58201 0.81079 0.77122 1.00000
B6 B 0.96996 0.63807 0.33189 1.00000
C1 C 0.71626 0.29203 0.42424 1.00000
C2 C 0.11205 0.12590 0.98615 1.00000
C3 C 0.27743 0.83258 0.44485 1.00000
C4 C 0.60099 0.61897 0.98203 1.00000
C5 C 0.41285 0.50760 0.90525 1.00000
C6 C 0.06679 0.48679 0.58000 1.00000
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