B7C5
Alexandria ALEXAlex-ID: agm006148447 · 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
A5B7_170_spg1
B4C C
2023-08-18 16:02:32.335828
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006148447).
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 agm006148447
data_agm006148447
_cell_length_a 6.09598
_cell_length_b 6.10658
_cell_length_c 3.75065
_cell_angle_alpha 86.51174
_cell_angle_beta 94.16580
_cell_angle_gamma 142.01813
_cell_volume 85.69541
_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 0.19002 0.78572 0.47788 1.00000
B2 B 0.81335 0.65680 0.25444 1.00000
B3 B 0.21200 0.34837 0.19441 1.00000
B4 B 0.37760 0.72688 0.96114 1.00000
B5 B 0.95617 0.46568 0.78463 1.00000
B6 B 0.74705 0.10425 0.53615 1.00000
B7 B 0.35719 0.23343 0.80176 1.00000
C1 C 0.50941 0.52052 0.49920 1.00000
C2 C 0.50188 0.01050 0.22914 1.00000
C3 C 0.65870 0.32416 0.01350 1.00000
C4 C 0.99527 0.99516 0.99773 1.00000
C5 C 0.68136 0.82851 0.75003 1.00000
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