Ca(BC3)2
Alexandria ALEXAlex-ID: agm003266641 · 空间群: Fmm2 (#42)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_285_spg42
Ca(BC)2 C
2021-12-03 11:52:29.724519
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003266641).
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 agm003266641
data_agm003266641
_cell_length_a 6.34667
_cell_length_b 5.21024
_cell_length_c 5.14645
_cell_angle_alpha 75.58293
_cell_angle_beta 52.66359
_cell_angle_gamma 51.75348
_cell_volume 104.06327
_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
Ca1 Ca 0.99698 0.99698 0.00302 1.00000
B1 B 0.09169 0.57659 0.42341 1.00000
B2 B 0.57659 0.09169 0.90831 1.00000
C1 C 0.08257 0.08257 0.41743 1.00000
C2 C 0.58257 0.58257 0.91743 1.00000
C3 C 0.92175 0.92175 0.57825 1.00000
C4 C 0.42175 0.42175 0.07825 1.00000
C5 C 0.91508 0.41107 0.58893 1.00000
C6 C 0.41107 0.91508 0.08492 1.00000
获取直接链接