B2H6Se
Alexandria ALEXAlex-ID: agm005682220 · 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
AB2C6_1723_spg2
B2H5 BH9 BH3Se
2023-06-14 17:53:15.284224
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682220).
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
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# CIF generated by HEAS from Alexandria entry agm005682220
data_agm005682220
_cell_length_a 4.34032
_cell_length_b 8.07432
_cell_length_c 13.37185
_cell_angle_alpha 57.92753
_cell_angle_beta 68.20160
_cell_angle_gamma 16.35309
_cell_volume 91.14805
_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 0.97803 0.68666 0.59075 1.00000
B2 B 0.02197 0.31334 0.40925 1.00000
H1 H 0.16318 0.68742 0.64335 1.00000
H2 H 0.46169 0.78721 0.31780 1.00000
H3 H 0.10491 0.18275 0.62620 1.00000
H4 H 0.83682 0.31258 0.35665 1.00000
H5 H 0.53831 0.21279 0.68220 1.00000
H6 H 0.89508 0.81725 0.37379 1.00000
Se1 Se 0.00001 1.00000 0.00000 1.00000
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