B6H13CN4
Alexandria ALEXAlex-ID: agm005220037 · 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
AB4C6D13_4_spg2
BH6N B6H10N H4C BN
2023-06-10 05:17:43.023736
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005220037).
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 agm005220037
data_agm005220037
_cell_length_a 7.44895
_cell_length_b 7.68227
_cell_length_c 8.16124
_cell_angle_alpha 93.89494
_cell_angle_beta 112.69783
_cell_angle_gamma 94.15869
_cell_volume 427.38045
_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 0.40587 0.81822 0.85331 1.00000
B2 B 0.59413 0.18178 0.14669 1.00000
B3 B 0.51451 0.00664 0.79913 1.00000
B4 B 0.48549 0.99336 0.20087 1.00000
B5 B 0.66269 0.87811 0.96231 1.00000
B6 B 0.33731 0.12189 0.03769 1.00000
B7 B 0.52671 0.80466 0.08588 1.00000
B8 B 0.47329 0.19534 0.91412 1.00000
B9 B 0.29616 0.89008 0.00186 1.00000
B10 B 0.70384 0.10992 0.99814 1.00000
B11 B 0.28728 0.01395 0.82284 1.00000
B12 B 0.71272 0.98605 0.17716 1.00000
H1 H 0.75298 0.27987 0.75381 1.00000
H2 H 0.24702 0.72013 0.24619 1.00000
H3 H 0.00904 0.73707 0.68021 1.00000
H4 H 0.99096 0.26293 0.31979 1.00000
H5 H 0.10646 0.33939 0.86721 1.00000
H6 H 0.89354 0.66061 0.13279 1.00000
H7 H 0.20189 0.54396 0.83917 1.00000
H8 H 0.79811 0.45604 0.16083 1.00000
H9 H 0.69910 0.76039 0.44161 1.00000
H10 H 0.30090 0.23961 0.55839 1.00000
H11 H 0.67365 0.79178 0.63600 1.00000
H12 H 0.32635 0.20822 0.36400 1.00000
H13 H 0.61077 0.41694 0.60443 1.00000
H14 H 0.38923 0.58306 0.39557 1.00000
H15 H 0.34224 0.68957 0.74698 1.00000
H16 H 0.65776 0.31043 0.25302 1.00000
H17 H 0.52511 0.01193 0.65577 1.00000
H18 H 0.47489 0.98807 0.34423 1.00000
H19 H 0.77856 0.79262 0.93314 1.00000
H20 H 0.22144 0.20738 0.06686 1.00000
H21 H 0.54343 0.66524 0.14619 1.00000
H22 H 0.45657 0.33476 0.85381 1.00000
H23 H 0.15024 0.81314 0.00357 1.00000
H24 H 0.84976 0.18686 0.99643 1.00000
H25 H 0.13640 0.02390 0.69693 1.00000
H26 H 0.86360 0.97610 0.30307 1.00000
C1 C 0.90417 0.49434 0.71354 1.00000
C2 C 0.09583 0.50566 0.28646 1.00000
N1 N 0.88766 0.64715 0.63798 1.00000
N2 N 0.11234 0.35285 0.36202 1.00000
N3 N 0.74561 0.38413 0.68173 1.00000
N4 N 0.25439 0.61587 0.31827 1.00000
N5 N 0.08263 0.45715 0.81678 1.00000
N6 N 0.91737 0.54285 0.18322 1.00000
N7 N 0.70201 0.70216 0.55176 1.00000
N8 N 0.29799 0.29784 0.44824 1.00000
