B2O3
Alexandria ALEXAlex-ID: agm077524906 · 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
A2B3_4471_spg1
B2O3
2025-01-19 14:41:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077524906).
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 agm077524906
data_agm077524906
_cell_length_a 6.49378
_cell_length_b 8.78339
_cell_length_c 7.69456
_cell_angle_alpha 118.10306
_cell_angle_beta 110.86651
_cell_angle_gamma 100.59739
_cell_volume 327.16127
_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 0.03262 0.16602 0.14484 1.00000
B2 B 0.20084 0.68086 0.49523 1.00000
B3 B 0.89395 0.39885 0.39564 1.00000
B4 B 0.44578 0.67614 0.98097 1.00000
B5 B 0.36920 0.59131 0.22971 1.00000
B6 B 0.31705 0.41973 0.57492 1.00000
B7 B 0.47031 0.35184 0.30398 1.00000
B8 B 0.59014 0.90633 0.88748 1.00000
O1 O 0.32219 0.49416 0.77689 1.00000
O2 O 0.49990 0.44408 0.53816 1.00000
O3 O 0.48674 0.48188 0.23787 1.00000
O4 O 0.39666 0.84747 0.68539 1.00000
O5 O 0.23404 0.18117 0.13471 1.00000
O6 O 0.66718 0.28953 0.31123 1.00000
O7 O 0.80329 0.04838 0.96751 1.00000
O8 O 0.01099 0.59120 0.50707 1.00000
O9 O 0.06249 0.30138 0.37312 1.00000
O10 O 0.42010 0.70463 0.15965 1.00000
O11 O 0.18911 0.59470 0.28925 1.00000
O12 O 0.58741 0.83033 0.00639 1.00000
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