BC
Alexandria ALEXAlex-ID: agm006149253 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_3579_spg2
B4C C
2023-08-18 12:37:55.923344
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006149253).
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 agm006149253
data_agm006149253
_cell_length_a 5.13386
_cell_length_b 4.31711
_cell_length_c 4.45994
_cell_angle_alpha 103.59954
_cell_angle_beta 92.59344
_cell_angle_gamma 119.60875
_cell_volume 81.99247
_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 0.13526 0.82937 0.13399 1.00000
B2 B 0.57169 0.48639 0.47568 1.00000
B3 B 0.30331 0.38861 0.14932 1.00000
B4 B 0.30870 0.65224 0.59440 1.00000
B5 B 0.73974 0.04563 0.49101 1.00000
B6 B 0.56630 0.22276 0.03060 1.00000
C1 C 0.15611 0.85352 0.48821 1.00000
C2 C 0.36016 0.70510 0.97116 1.00000
C3 C 0.71889 0.02148 0.13679 1.00000
C4 C 0.51484 0.16990 0.65384 1.00000
C5 C 0.95896 0.97567 0.98787 1.00000
C6 C 0.91604 0.89933 0.63713 1.00000
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