SnBiIO2
Alexandria ALEXAlex-ID: agm005009986 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1963_spg11
BiI3 SnO2 Bi
2022-07-04 22:25:06.155156
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005009986).
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 agm005009986
data_agm005009986
_cell_length_a 4.09271
_cell_length_b 7.76883
_cell_length_c 7.96116
_cell_angle_alpha 104.30237
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 245.28414
_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
Sn1 Sn 0.25000 0.65677 0.91976 1.00000
Sn2 Sn 0.75000 0.34323 0.08024 1.00000
Bi1 Bi 0.25000 0.65692 0.40561 1.00000
Bi2 Bi 0.75000 0.34308 0.59439 1.00000
I1 I 0.25000 0.06503 0.74271 1.00000
I2 I 0.75000 0.93497 0.25729 1.00000
O1 O 0.75000 0.51001 0.38352 1.00000
O2 O 0.25000 0.48999 0.61648 1.00000
O3 O 0.75000 0.49914 0.87262 1.00000
O4 O 0.25000 0.50086 0.12738 1.00000
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