B(HO)2
Alexandria ALEXAlex-ID: agm005273691 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_5797_spg14
BHO2 H4O BH9
2024-10-04 19:51:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273691).
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 agm005273691
data_agm005273691
_cell_length_a 7.79064
_cell_length_b 8.18121
_cell_length_c 7.63383
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 122.94842
_cell_volume 408.29892
_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 0.58308 0.58213 0.57728 1.00000
B2 B 0.91692 0.41787 0.07728 1.00000
B3 B 0.41692 0.41787 0.42272 1.00000
B4 B 0.08308 0.58213 0.92272 1.00000
B5 B 0.57625 0.07778 0.58259 1.00000
B6 B 0.92375 0.92222 0.08259 1.00000
B7 B 0.42375 0.92222 0.41741 1.00000
B8 B 0.07625 0.07778 0.91741 1.00000
H1 H 0.80103 0.30275 0.43397 1.00000
H2 H 0.69897 0.69725 0.93397 1.00000
H3 H 0.19897 0.69725 0.56603 1.00000
H4 H 0.30103 0.30275 0.06603 1.00000
H5 H 0.43482 0.43385 0.80205 1.00000
H6 H 0.06518 0.56615 0.30205 1.00000
H7 H 0.56518 0.56615 0.19795 1.00000
H8 H 0.93482 0.43385 0.69795 1.00000
H9 H 0.84325 0.84242 0.62160 1.00000
H10 H 0.65675 0.15758 0.12160 1.00000
H11 H 0.15675 0.15758 0.37840 1.00000
H12 H 0.34325 0.84242 0.87840 1.00000
H13 H 0.61958 0.12282 0.84274 1.00000
H14 H 0.88042 0.87718 0.34274 1.00000
H15 H 0.38042 0.87718 0.15726 1.00000
H16 H 0.11958 0.12282 0.65726 1.00000
O1 O 0.55744 0.55520 0.75579 1.00000
O2 O 0.94256 0.44480 0.25579 1.00000
O3 O 0.44256 0.44480 0.24421 1.00000
O4 O 0.05744 0.55520 0.74421 1.00000
O5 O 0.75460 0.75490 0.52380 1.00000
O6 O 0.74540 0.24510 0.02380 1.00000
O7 O 0.24540 0.24510 0.47620 1.00000
O8 O 0.25460 0.75490 0.97620 1.00000
O9 O 0.75341 0.25756 0.55596 1.00000
O10 O 0.74659 0.74244 0.05596 1.00000
O11 O 0.24659 0.74244 0.44404 1.00000
O12 O 0.25341 0.25756 0.94404 1.00000
O13 O 0.52242 0.02471 0.75470 1.00000
O14 O 0.97758 0.97529 0.25470 1.00000
O15 O 0.47758 0.97529 0.24530 1.00000
O16 O 0.02242 0.02471 0.74530 1.00000
