BiI
Alexandria ALEXAlex-ID: agm005251244 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_288_spg12
BiI3 Bi
2023-04-21 01:06:51.603194
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251244).
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 agm005251244
data_agm005251244
_cell_length_a 8.16877
_cell_length_b 8.16877
_cell_length_c 11.03271
_cell_angle_alpha 76.05646
_cell_angle_beta 76.05646
_cell_angle_gamma 31.38351
_cell_volume 371.18313
_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 0.81861 0.81861 0.99066 1.00000
Bi2 Bi 0.19533 0.19533 0.72430 1.00000
Bi3 Bi 0.80467 0.80467 0.27570 1.00000
Bi4 Bi 0.18139 0.18139 0.00934 1.00000
I1 I 0.54980 0.54980 0.78100 1.00000
I2 I 0.45020 0.45020 0.21900 1.00000
I3 I 0.15983 0.15983 0.36390 1.00000
I4 I 0.84017 0.84017 0.63610 1.00000
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