InBiO2
Alexandria ALEXAlex-ID: agm003123783 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1165_spg62
In2O3 Bi2O3 Bi
2015-10-19 16:04:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003123783).
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 agm003123783
data_agm003123783
_cell_length_a 6.50690
_cell_length_b 3.86393
_cell_length_c 11.13441
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 279.94348
_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
Bi1 Bi 0.53027 0.25000 0.38937 1.00000
Bi2 Bi 0.96973 0.75000 0.88937 1.00000
Bi3 Bi 0.46973 0.75000 0.61063 1.00000
Bi4 Bi 0.03027 0.25000 0.11063 1.00000
O1 O 0.89303 0.25000 0.43460 1.00000
O2 O 0.60697 0.75000 0.93460 1.00000
O3 O 0.10697 0.75000 0.56540 1.00000
O4 O 0.39303 0.25000 0.06540 1.00000
O5 O 0.20024 0.25000 0.79324 1.00000
O6 O 0.29976 0.75000 0.29324 1.00000
O7 O 0.79976 0.75000 0.20676 1.00000
O8 O 0.70024 0.25000 0.70676 1.00000
In1 In 0.99923 0.25000 0.63138 1.00000
In2 In 0.50077 0.75000 0.13138 1.00000
In3 In 0.00077 0.75000 0.36862 1.00000
In4 In 0.49923 0.25000 0.86862 1.00000
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