As4I5Br2
Alexandria ALEXAlex-ID: agm005683535 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_675_spg2
AsI3 As AsBr3
2023-06-24 06:25:11.700483
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683535).
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 agm005683535
data_agm005683535
_cell_length_a 16.13151
_cell_length_b 7.54385
_cell_length_c 9.42187
_cell_angle_alpha 57.93550
_cell_angle_beta 34.50584
_cell_angle_gamma 58.27183
_cell_volume 541.02757
_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
As1 As 0.24823 0.01649 0.57703 1.00000
As2 As 0.75177 0.98351 0.42297 1.00000
As3 As 0.50297 0.12619 0.82944 1.00000
As4 As 0.49703 0.87381 0.17056 1.00000
I1 I 0.08496 0.79756 0.75842 1.00000
I2 I 0.91504 0.20244 0.24158 1.00000
I3 I 0.50000 0.50000 0.50000 1.00000
I4 I 0.37836 0.89326 0.93591 1.00000
I5 I 0.62164 0.10674 0.06409 1.00000
Br1 Br 0.17978 0.35686 0.41803 1.00000
Br2 Br 0.82022 0.64314 0.58197 1.00000
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