B3C2
Alexandria ALEXAlex-ID: agm006147136 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_1101_spg166
B4C C
2023-08-22 04:21:53.409807
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147136).
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 agm006147136
data_agm006147136
_cell_length_a 12.25683
_cell_length_b 12.25683
_cell_length_c 12.25683
_cell_angle_alpha 12.70097
_cell_angle_beta 12.70097
_cell_angle_gamma 12.70097
_cell_volume 77.40033
_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 0.17763 0.17763 0.17763 1.00000
B2 B 0.82237 0.82237 0.82237 1.00000
B3 B 0.04353 0.04353 0.04353 1.00000
B4 B 0.22578 0.22578 0.22578 1.00000
B5 B 0.77422 0.77422 0.77422 1.00000
B6 B 0.95647 0.95647 0.95647 1.00000
C1 C 0.38183 0.38183 0.38183 1.00000
C2 C 0.57451 0.57451 0.57451 1.00000
C3 C 0.42549 0.42549 0.42549 1.00000
C4 C 0.61817 0.61817 0.61817 1.00000
