BSbH6
Alexandria ALEXAlex-ID: agm076101465 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_975_spg1
B2H5 SbH3 BH9
2025-06-27 09:53:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076101465).
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 agm076101465
data_agm076101465
_cell_length_a 6.19263
_cell_length_b 3.78949
_cell_length_c 6.42227
_cell_angle_alpha 70.26296
_cell_angle_beta 78.12740
_cell_angle_gamma 53.08398
_cell_volume 113.41625
_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 0.46055 0.90597 0.77419 1.00000
Sb1 Sb 0.57816 0.39007 0.60010 1.00000
H1 H 0.05420 0.74553 0.11184 1.00000
H2 H 0.46444 0.65486 0.33243 1.00000
H3 H 0.57634 0.69198 0.94950 1.00000
H4 H 0.91694 0.09194 0.53977 1.00000
H5 H 0.21709 0.13883 0.78629 1.00000
H6 H 0.98228 0.63081 0.15589 1.00000
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