Cs(Au3I4)2
Alexandria ALEXAlex-ID: agm072198549 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_91_spg148
AuI CsAuI3
2024-10-06 13:11:15.553386
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072198549).
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 agm072198549
data_agm072198549
_cell_length_a 8.87425
_cell_length_b 8.87425
_cell_length_c 8.87425
_cell_angle_alpha 81.71092
_cell_angle_beta 81.71092
_cell_angle_gamma 81.71092
_cell_volume 678.88824
_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
Cs1 Cs 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.83599 0.54957 0.54957 1.00000
Au2 Au 0.54957 0.54957 0.83599 1.00000
Au3 Au 0.54957 0.83599 0.54957 1.00000
Au4 Au 0.16401 0.45043 0.45043 1.00000
Au5 Au 0.45043 0.45043 0.16401 1.00000
Au6 Au 0.45043 0.16401 0.45043 1.00000
I1 I 0.78628 0.78628 0.78628 1.00000
I2 I 0.21372 0.21372 0.21372 1.00000
I3 I 0.31478 0.75484 0.75484 1.00000
I4 I 0.75484 0.75484 0.31478 1.00000
I5 I 0.75484 0.31478 0.75484 1.00000
I6 I 0.68522 0.24516 0.24516 1.00000
I7 I 0.24516 0.24516 0.68522 1.00000
I8 I 0.24516 0.68522 0.24516 1.00000
获取直接链接