BO3
Alexandria ALEXAlex-ID: agm005238149 · 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
AB3_1883_spg2
B2O3 O2
2023-05-07 03:24:42.626452
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238149).
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 agm005238149
data_agm005238149
_cell_length_a 6.22696
_cell_length_b 6.36694
_cell_length_c 5.59266
_cell_angle_alpha 77.40053
_cell_angle_beta 87.00728
_cell_angle_gamma 77.21957
_cell_volume 211.02784
_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 0.17366 0.10072 0.36346 1.00000
B2 B 0.82634 0.89928 0.63654 1.00000
B3 B 0.69190 0.30243 0.03972 1.00000
B4 B 0.30810 0.69757 0.96028 1.00000
O1 O 0.90021 0.79538 0.44443 1.00000
O2 O 0.09979 0.20462 0.55557 1.00000
O3 O 0.68687 0.42758 0.21567 1.00000
O4 O 0.31313 0.57242 0.78433 1.00000
O5 O 0.75625 0.12823 0.58028 1.00000
O6 O 0.24375 0.87177 0.41972 1.00000
O7 O 0.71122 0.08097 0.10343 1.00000
O8 O 0.28878 0.91903 0.89657 1.00000
O9 O 0.17191 0.21766 0.13191 1.00000
O10 O 0.82809 0.78234 0.86809 1.00000
O11 O 0.67218 0.41927 0.79865 1.00000
O12 O 0.32782 0.58073 0.20135 1.00000
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