BC
Alexandria ALEXAlex-ID: agm006149283 · 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
AB_3575_spg2
B4C C
2023-08-18 12:45:21.808807
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006149283).
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 agm006149283
data_agm006149283
_cell_length_a 4.23803
_cell_length_b 4.28311
_cell_length_c 5.02509
_cell_angle_alpha 106.15403
_cell_angle_beta 105.18299
_cell_angle_gamma 107.15862
_cell_volume 77.61163
_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 0.20676 0.84598 0.47445 1.00000
B2 B 0.50570 0.52361 0.48809 1.00000
B3 B 0.34329 0.63733 0.03080 1.00000
B4 B 0.14951 0.52870 0.61965 1.00000
B5 B 0.70245 0.05820 0.14290 1.00000
B6 B 0.66060 0.39053 0.96702 1.00000
C1 C 0.03514 0.71697 0.11371 1.00000
C2 C 0.38529 0.31484 0.13140 1.00000
C3 C 0.82751 0.15018 0.52486 1.00000
C4 C 0.53439 0.21423 0.61903 1.00000
C5 C 0.01205 0.01058 0.99491 1.00000
C6 C 0.88731 0.85887 0.64318 1.00000
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