InBiO2
Alexandria ALEXAlex-ID: agm003123780 · 空间群: Pna2_1 (#33)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_123_spg33
In2O3 Bi2O3 Bi
2015-10-19 16:40:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003123780).
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 agm003123780
data_agm003123780
_cell_length_a 5.89756
_cell_length_b 7.82954
_cell_length_c 6.61216
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 305.31769
_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 0.05348 0.33497 0.95447 1.00000
Bi2 Bi 0.94652 0.66503 0.45447 1.00000
Bi3 Bi 0.44652 0.83497 0.45447 1.00000
Bi4 Bi 0.55348 0.16503 0.95447 1.00000
O1 O 0.43275 0.84844 0.09280 1.00000
O2 O 0.56725 0.15156 0.59280 1.00000
O3 O 0.06725 0.34844 0.59280 1.00000
O4 O 0.93275 0.65156 0.09280 1.00000
O5 O 0.00771 0.89747 0.69545 1.00000
O6 O 0.99229 0.10253 0.19545 1.00000
O7 O 0.49229 0.39747 0.19545 1.00000
O8 O 0.50771 0.60253 0.69545 1.00000
In1 In 0.08198 0.89056 0.00707 1.00000
In2 In 0.91802 0.10944 0.50707 1.00000
In3 In 0.41802 0.39056 0.50707 1.00000
In4 In 0.58198 0.60944 0.00707 1.00000
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