B6H10N
Alexandria ALEXAlex-ID: agm003242583 · 空间群: Fm-3 (#202)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C10_9_spg202
B6H10N
2021-12-16 22:37:09.850103
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242583).
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 agm003242583
data_agm003242583
_cell_length_a 7.73141
_cell_length_b 7.73141
_cell_length_c 7.73141
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 326.78411
_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 0.05069 0.94931 0.21292 1.00000
B2 B 0.21292 0.78708 0.05069 1.00000
B3 B 0.94931 0.05069 0.78708 1.00000
B4 B 0.78708 0.94931 0.05069 1.00000
B5 B 0.78708 0.05069 0.21292 1.00000
B6 B 0.94931 0.78708 0.21292 1.00000
B7 B 0.21292 0.94931 0.78708 1.00000
B8 B 0.05069 0.78708 0.94931 1.00000
B9 B 0.21292 0.05069 0.94931 1.00000
B10 B 0.05069 0.21292 0.78708 1.00000
B11 B 0.94931 0.21292 0.05069 1.00000
B12 B 0.78708 0.21292 0.94931 1.00000
H1 H 0.19541 0.19541 0.41376 1.00000
H2 H 0.19541 0.19541 0.19541 1.00000
H3 H 0.41376 0.19541 0.19541 1.00000
H4 H 0.19541 0.41376 0.19541 1.00000
H5 H 0.80459 0.80459 0.58624 1.00000
H6 H 0.80459 0.80459 0.80459 1.00000
H7 H 0.58624 0.80459 0.80459 1.00000
H8 H 0.80459 0.58624 0.80459 1.00000
H9 H 0.08874 0.91126 0.36396 1.00000
H10 H 0.36396 0.63604 0.08874 1.00000
H11 H 0.91126 0.08874 0.63604 1.00000
H12 H 0.63604 0.91126 0.08874 1.00000
H13 H 0.63604 0.08874 0.36396 1.00000
H14 H 0.91126 0.63604 0.36396 1.00000
H15 H 0.63604 0.36396 0.91126 1.00000
H16 H 0.91126 0.36396 0.08874 1.00000
H17 H 0.08874 0.36396 0.63604 1.00000
H18 H 0.36396 0.08874 0.91126 1.00000
H19 H 0.08874 0.63604 0.91126 1.00000
H20 H 0.36396 0.91126 0.63604 1.00000
N1 N 0.25000 0.25000 0.25000 1.00000
N2 N 0.75000 0.75000 0.75000 1.00000
