In(BO2)5
Alexandria ALEXAlex-ID: agm005285575 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C10_19_spg5
InBO3 B2O3 O2
2023-05-07 00:29:15.320745
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285575).
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 agm005285575
data_agm005285575
_cell_length_a 4.51293
_cell_length_b 4.51293
_cell_length_c 8.59374
_cell_angle_alpha 82.88008
_cell_angle_beta 82.88008
_cell_angle_gamma 120.95734
_cell_volume 145.26626
_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
In1 In 0.62912 0.37088 0.00000 1.00000
B1 B 0.08626 0.14530 0.77301 1.00000
B2 B 0.85470 0.91374 0.22699 1.00000
B3 B 0.40134 0.80102 0.77336 1.00000
B4 B 0.19898 0.59866 0.22664 1.00000
B5 B 0.38076 0.61924 0.50000 1.00000
O1 O 0.43604 0.87396 0.59986 1.00000
O2 O 0.12604 0.56396 0.40014 1.00000
O3 O 0.09857 0.43131 0.84670 1.00000
O4 O 0.56869 0.90143 0.15330 1.00000
O5 O 0.32306 0.04713 0.84060 1.00000
O6 O 0.95287 0.67694 0.15940 1.00000
O7 O 0.72075 0.82846 0.81945 1.00000
O8 O 0.17154 0.27925 0.18055 1.00000
O9 O 0.22737 0.26519 0.60005 1.00000
O10 O 0.73481 0.77263 0.39995 1.00000
获取直接链接