B5C7
Alexandria ALEXAlex-ID: agm006149183 · 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_181_spg8
B4C C
2023-08-18 10:51:16.913696
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006149183).
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 agm006149183
data_agm006149183
_cell_length_a 4.70000
_cell_length_b 4.61936
_cell_length_c 4.48039
_cell_angle_alpha 102.46529
_cell_angle_beta 96.09085
_cell_angle_gamma 120.74978
_cell_volume 78.86451
_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 0.02028 0.70235 0.10194 1.00000
B2 B 0.51446 0.49865 0.51349 1.00000
B3 B 0.38310 0.66386 0.01916 1.00000
B4 B 0.19794 0.59141 0.64921 1.00000
B5 B 0.77144 0.10520 0.47689 1.00000
C1 C 0.16123 0.84594 0.49207 1.00000
C2 C 0.37710 0.35707 0.13116 1.00000
C3 C 0.73758 0.06516 0.11328 1.00000
C4 C 0.65384 0.31938 0.99566 1.00000
C5 C 0.53124 0.19389 0.63573 1.00000
C6 C 0.00671 0.01944 0.98974 1.00000
C7 C 0.89508 0.88765 0.63166 1.00000
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