B5C7
Alexandria ALEXAlex-ID: agm006147652 · 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
A5B7_159_spg8
B4C C
2023-08-18 10:38:23.736411
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147652).
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 agm006147652
data_agm006147652
_cell_length_a 6.74822
_cell_length_b 7.36693
_cell_length_c 7.36693
_cell_angle_alpha 160.33368
_cell_angle_beta 140.50218
_cell_angle_gamma 44.93007
_cell_volume 78.09684
_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 0.62896 0.28620 0.34276 1.00000
B2 B 0.09674 0.11612 0.98062 1.00000
B3 B 0.03272 0.98764 0.04508 1.00000
B4 B 0.64313 0.97032 0.67280 1.00000
B5 B 0.96778 0.67688 0.29090 1.00000
C1 C 0.01891 0.33283 0.68608 1.00000
C2 C 0.47767 0.15572 0.32195 1.00000
C3 C 0.50417 0.84107 0.66310 1.00000
C4 C 0.13903 0.79953 0.33950 1.00000
C5 C 0.59670 0.62472 0.97198 1.00000
C6 C 0.49421 0.50839 0.98582 1.00000
C7 C 0.15000 0.45059 0.69940 1.00000
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