BeH3SeN
Alexandria ALEXAlex-ID: agm080613070 · 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
ABCD3_1349_spg198
BeH3SeN
2025-02-24 09:07:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080613070).
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 agm080613070
data_agm080613070
_cell_length_a 6.30788
_cell_length_b 6.30788
_cell_length_c 6.30788
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 250.98585
_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
Be1 Be 0.92090 0.92090 0.92090 1.00000
Be2 Be 0.57910 0.07910 0.42090 1.00000
Be3 Be 0.07910 0.42090 0.57910 1.00000
Be4 Be 0.42090 0.57910 0.07910 1.00000
H1 H 0.76421 0.53762 0.43277 1.00000
H2 H 0.73579 0.46238 0.93277 1.00000
H3 H 0.23579 0.03762 0.06723 1.00000
H4 H 0.26421 0.96238 0.56723 1.00000
H5 H 0.43277 0.76421 0.53762 1.00000
H6 H 0.93277 0.73579 0.46238 1.00000
H7 H 0.06723 0.23579 0.03762 1.00000
H8 H 0.56723 0.26421 0.96238 1.00000
H9 H 0.53762 0.43277 0.76421 1.00000
H10 H 0.46238 0.93277 0.73579 1.00000
H11 H 0.03762 0.06723 0.23579 1.00000
H12 H 0.96238 0.56723 0.26421 1.00000
Se1 Se 0.40144 0.40144 0.40144 1.00000
Se2 Se 0.09856 0.59856 0.90144 1.00000
Se3 Se 0.59856 0.90144 0.09856 1.00000
Se4 Se 0.90144 0.09856 0.59856 1.00000
N1 N 0.07652 0.07652 0.07652 1.00000
N2 N 0.42348 0.92348 0.57652 1.00000
N3 N 0.92348 0.57652 0.42348 1.00000
N4 N 0.57652 0.42348 0.92348 1.00000
