B3C
Alexandria ALEXAlex-ID: agm006147882 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_2051_spg8
B4C C
2023-08-18 15:50:26.537480
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147882).
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
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# CIF generated by HEAS from Alexandria entry agm006147882
data_agm006147882
_cell_length_a 7.70556
_cell_length_b 7.70556
_cell_length_c 5.04039
_cell_angle_alpha 71.50824
_cell_angle_beta 71.50824
_cell_angle_gamma 18.82335
_cell_volume 91.43568
_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 0.35791 0.35791 0.43456 1.00000
B2 B 0.26908 0.26908 0.89970 1.00000
B3 B 0.16879 0.16879 0.17034 1.00000
B4 B 0.08916 0.08916 0.84264 1.00000
B5 B 0.96859 0.96859 0.75628 1.00000
B6 B 0.85279 0.85279 0.82427 1.00000
B7 B 0.77763 0.77763 0.59559 1.00000
B8 B 0.66078 0.66078 0.60964 1.00000
B9 B 0.52049 0.52049 0.47517 1.00000
C1 C 0.99379 0.99379 0.06864 1.00000
C2 C 0.62932 0.62932 0.33389 1.00000
C3 C 0.46168 0.46168 0.23927 1.00000
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