B7C5
Alexandria ALEXAlex-ID: agm006150436 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
A5B7_294_spg6
B4C C
2023-08-18 11:52:52.862383
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006150436).
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 agm006150436
data_agm006150436
_cell_length_a 2.69593
_cell_length_b 4.43871
_cell_length_c 7.44714
_cell_angle_alpha 98.04252
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 88.23925
_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 0.50000 0.56217 0.16144 1.00000
B2 B 0.00000 0.27234 0.16632 1.00000
B3 B 0.50000 0.82900 0.01738 1.00000
B4 B 0.00000 0.39043 0.40833 1.00000
B5 B 0.00000 0.97904 0.34466 1.00000
B6 B 0.50000 0.36829 0.79556 1.00000
B7 B 0.00000 0.85641 0.74567 1.00000
C1 C 0.00000 0.00641 0.99079 1.00000
C2 C 0.50000 0.54895 0.48716 1.00000
C3 C 0.50000 0.81592 0.36400 1.00000
C4 C 0.00000 0.20680 0.82392 1.00000
C5 C 0.50000 0.66426 0.69477 1.00000
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