B5C7
Alexandria ALEXAlex-ID: agm006148570 · 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_172_spg1
B4C C
2023-08-18 10:45:19.044989
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006148570).
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 agm006148570
data_agm006148570
_cell_length_a 4.66664
_cell_length_b 4.57791
_cell_length_c 5.41456
_cell_angle_alpha 105.37300
_cell_angle_beta 108.36818
_cell_angle_gamma 45.67757
_cell_volume 78.36693
_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 0.98885 0.99622 0.98630 1.00000
B2 B 0.29624 0.70236 0.31971 1.00000
B3 B 0.33887 0.28507 0.13390 1.00000
B4 B 0.70155 0.67774 0.32114 1.00000
B5 B 0.33460 0.34457 0.66356 1.00000
C1 C 0.57980 0.13444 0.42416 1.00000
C2 C 0.86965 0.44007 0.57987 1.00000
C3 C 0.98966 0.02434 0.52035 1.00000
C4 C 0.25081 0.75937 0.75090 1.00000
C5 C 0.58475 0.05786 0.90434 1.00000
C6 C 0.65577 0.66539 0.82647 1.00000
C7 C 0.90946 0.41257 0.06928 1.00000
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