B3C2
Alexandria ALEXAlex-ID: agm006147402 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_1110_spg74
B4C C
2023-08-18 15:57:00.080270
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147402).
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 agm006147402
data_agm006147402
_cell_length_a 7.90659
_cell_length_b 7.90659
_cell_length_c 7.90659
_cell_angle_alpha 160.97725
_cell_angle_beta 152.60670
_cell_angle_gamma 33.56507
_cell_volume 74.06209
_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 0.84634 0.82320 0.02314 1.00000
B2 B 0.56161 0.27049 0.29112 1.00000
B3 B 0.52713 0.57239 0.95474 1.00000
B4 B 0.38234 0.42761 0.95474 1.00000
B5 B 0.19993 0.17680 0.02314 1.00000
B6 B 0.02064 0.72951 0.29112 1.00000
C1 C 0.32201 0.08749 0.23452 1.00000
C2 C 0.14703 0.91251 0.23452 1.00000
C3 C 0.98410 0.00000 0.98410 1.00000
C4 C 0.75886 0.50000 0.25886 1.00000
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