BH2CO
Alexandria ALEXAlex-ID: agm005234557 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1533_spg15
B6O H4C B2O3 C
2023-05-08 02:11:26.482984
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234557).
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 agm005234557
data_agm005234557
_cell_length_a 5.97430
_cell_length_b 5.97430
_cell_length_c 11.20907
_cell_angle_alpha 80.14382
_cell_angle_beta 80.14382
_cell_angle_gamma 46.92211
_cell_volume 287.09418
_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 0.49074 0.35869 0.99015 1.00000
B2 B 0.64131 0.50926 0.50985 1.00000
B3 B 0.50926 0.64131 0.00985 1.00000
B4 B 0.35869 0.49074 0.49015 1.00000
H1 H 0.32766 0.81306 0.08869 1.00000
H2 H 0.18694 0.67234 0.41131 1.00000
H3 H 0.67234 0.18694 0.91131 1.00000
H4 H 0.81306 0.32766 0.58869 1.00000
H5 H 0.46644 0.23133 0.48510 1.00000
H6 H 0.76867 0.53356 0.01490 1.00000
H7 H 0.53356 0.76867 0.51490 1.00000
H8 H 0.23133 0.46644 0.98510 1.00000
C1 C 0.59459 0.17226 0.10897 1.00000
C2 C 0.82774 0.40541 0.39103 1.00000
C3 C 0.40541 0.82774 0.89103 1.00000
C4 C 0.17226 0.59459 0.60897 1.00000
O1 O 0.67404 0.03890 0.20257 1.00000
O2 O 0.96110 0.32596 0.29743 1.00000
O3 O 0.32596 0.96110 0.79743 1.00000
O4 O 0.03890 0.67404 0.70257 1.00000
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