B3S3N
Alexandria ALEXAlex-ID: agm080664128 · 空间群: P2_13 (#198)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_2855_spg212
B2S3 BN
2025-02-22 18:44:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080664128).
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 agm080664128
data_agm080664128
_cell_length_a 9.05876
_cell_length_b 9.05876
_cell_length_c 9.05876
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 743.37123
_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 0.87522 0.00536 0.73434 1.00000
B2 B 0.62478 0.99464 0.23434 1.00000
B3 B 0.12478 0.50536 0.76566 1.00000
B4 B 0.37522 0.49464 0.26566 1.00000
B5 B 0.73434 0.87522 0.00536 1.00000
B6 B 0.23434 0.62478 0.99464 1.00000
B7 B 0.76566 0.12478 0.50536 1.00000
B8 B 0.26566 0.37522 0.49464 1.00000
B9 B 0.00536 0.73434 0.87522 1.00000
B10 B 0.99464 0.23434 0.62478 1.00000
B11 B 0.50536 0.76566 0.12478 1.00000
B12 B 0.49464 0.26566 0.37522 1.00000
S1 S 0.13277 0.22554 0.47961 1.00000
S2 S 0.36723 0.77446 0.97961 1.00000
S3 S 0.86723 0.72554 0.02039 1.00000
S4 S 0.63277 0.27446 0.52039 1.00000
S5 S 0.47961 0.13277 0.22554 1.00000
S6 S 0.97961 0.36723 0.77446 1.00000
S7 S 0.02039 0.86723 0.72554 1.00000
S8 S 0.52039 0.63277 0.27446 1.00000
S9 S 0.22554 0.47961 0.13277 1.00000
S10 S 0.77446 0.97961 0.36723 1.00000
S11 S 0.72554 0.02039 0.86723 1.00000
S12 S 0.27446 0.52039 0.63277 1.00000
N1 N 0.38005 0.38005 0.38005 1.00000
N2 N 0.11995 0.61995 0.88005 1.00000
N3 N 0.61995 0.88005 0.11995 1.00000
N4 N 0.88005 0.11995 0.61995 1.00000
