B3C2
Alexandria ALEXAlex-ID: agm006147396 · 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
A2B3_1118_spg8
B4C C
2023-08-18 15:42:14.961075
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147396).
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 agm006147396
data_agm006147396
_cell_length_a 7.53608
_cell_length_b 7.53608
_cell_length_c 4.17837
_cell_angle_alpha 70.40622
_cell_angle_beta 70.40622
_cell_angle_gamma 20.12863
_cell_volume 76.77934
_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 0.01605 0.01605 0.01714 1.00000
B2 B 0.45605 0.45605 0.93846 1.00000
B3 B 0.17310 0.17310 0.70572 1.00000
B4 B 0.38949 0.38949 0.64860 1.00000
B5 B 0.89573 0.89573 0.34444 1.00000
B6 B 0.63275 0.63275 0.25697 1.00000
C1 C 0.69914 0.69914 0.49536 1.00000
C2 C 0.11037 0.11037 0.10521 1.00000
C3 C 0.80017 0.80017 0.22165 1.00000
C4 C 0.32715 0.32715 0.01646 1.00000
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