BH3
Alexandria ALEXAlex-ID: agm070907013 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_5133_spg4
B2H5 BH9
2024-08-13 16:19:20.092758
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070907013).
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 agm070907013
data_agm070907013
_cell_length_a 8.32942
_cell_length_b 4.43885
_cell_length_c 7.58547
_cell_angle_alpha 73.99117
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 269.58127
_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 0.94611 0.38404 0.52472 1.00000
B2 B 0.44611 0.61596 0.47528 1.00000
B3 B 0.63853 0.92724 0.12835 1.00000
B4 B 0.13853 0.07276 0.87165 1.00000
B5 B 0.04929 0.21660 0.36643 1.00000
B6 B 0.54929 0.78340 0.63357 1.00000
B7 B 0.98074 0.30575 0.76686 1.00000
B8 B 0.48074 0.69425 0.23314 1.00000
H1 H 0.19644 0.90538 0.78806 1.00000
H2 H 0.69644 0.09462 0.21194 1.00000
H3 H 0.03716 0.52792 0.63687 1.00000
H4 H 0.53716 0.47208 0.36313 1.00000
H5 H 0.61539 0.15475 0.97439 1.00000
H6 H 0.34464 0.42921 0.54182 1.00000
H7 H 0.11539 0.84525 0.02561 1.00000
H8 H 0.84464 0.57079 0.45818 1.00000
H9 H 0.38427 0.82763 0.32161 1.00000
H10 H 0.01865 0.30659 0.20643 1.00000
H11 H 0.51865 0.69341 0.79357 1.00000
H12 H 0.88427 0.17237 0.67839 1.00000
H13 H 0.38891 0.56025 0.15818 1.00000
H14 H 0.88891 0.43975 0.84182 1.00000
H15 H 0.65015 0.97801 0.57498 1.00000
H16 H 0.15015 0.02199 0.42502 1.00000
H17 H 0.08384 0.46316 0.41150 1.00000
H18 H 0.52240 0.06532 0.01834 1.00000
H19 H 0.58384 0.53684 0.58850 1.00000
H20 H 0.02240 0.93468 0.98166 1.00000
H21 H 0.41599 0.86890 0.55761 1.00000
H22 H 0.72706 0.78172 0.05584 1.00000
H23 H 0.22706 0.21828 0.94416 1.00000
H24 H 0.91599 0.13110 0.44239 1.00000
