B5C7
Alexandria ALEXAlex-ID: agm006149247 · 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_183_spg8
B4C C
2023-08-18 10:55:05.300746
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006149247).
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 agm006149247
data_agm006149247
_cell_length_a 4.55002
_cell_length_b 4.51209
_cell_length_c 4.63828
_cell_angle_alpha 98.17040
_cell_angle_beta 96.73354
_cell_angle_gamma 121.65737
_cell_volume 78.12493
_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 0.10768 0.82268 0.46262 1.00000
B2 B 0.48486 0.43557 0.46491 1.00000
B3 B 0.37722 0.71802 0.67952 1.00000
B4 B 0.79129 0.12169 0.48403 1.00000
B5 B 0.66926 0.32986 0.00299 1.00000
C1 C 0.04211 0.71147 0.10946 1.00000
C2 C 0.35194 0.36670 0.11011 1.00000
C3 C 0.34670 0.68092 0.02045 1.00000
C4 C 0.71920 0.03930 0.13292 1.00000
C5 C 0.51939 0.16440 0.63637 1.00000
C6 C 0.99453 0.99671 0.99828 1.00000
C7 C 0.84583 0.86269 0.64834 1.00000
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