K2Ti(I2Br)2
Alexandria ALEXAlex-ID: agm004564754 · 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
AB2C2D4_166_spg139
TiI3Br TiIBr3 KI
2022-06-19 15:02:41.443058
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004564754).
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 agm004564754
data_agm004564754
_cell_length_a 8.13584
_cell_length_b 7.83036
_cell_length_c 7.83036
_cell_angle_alpha 62.27877
_cell_angle_beta 58.51155
_cell_angle_gamma 58.51155
_cell_volume 349.82768
_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
K1 K 0.22622 0.75181 0.75181 1.00000
K2 K 0.77378 0.24819 0.24819 1.00000
Ti1 Ti 0.50000 0.00000 0.00000 1.00000
I1 I 0.29632 0.72233 0.20815 1.00000
I2 I 0.70368 0.79185 0.27767 1.00000
I3 I 0.70368 0.27767 0.79185 1.00000
I4 I 0.29632 0.20815 0.72233 1.00000
Br1 Br 0.20937 0.23159 0.23159 1.00000
Br2 Br 0.79063 0.76841 0.76841 1.00000
获取直接链接