Cs2Tl4I3F2
Alexandria ALEXAlex-ID: agm004489986 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3D4_39_spg139
CsTl2IF2 TlI CsI Tl
2022-06-17 20:52:50.972638
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004489986).
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 agm004489986
data_agm004489986
_cell_length_a 5.36858
_cell_length_b 5.36858
_cell_length_c 16.25700
_cell_angle_alpha 99.50397
_cell_angle_beta 99.50397
_cell_angle_gamma 90.00000
_cell_volume 455.60022
_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 0.30773 0.30773 0.61545 1.00000
Cs2 Cs 0.69227 0.69227 0.38455 1.00000
Tl1 Tl 0.42027 0.92028 0.84055 1.00000
Tl2 Tl 0.92027 0.42028 0.84055 1.00000
Tl3 Tl 0.07973 0.57972 0.15945 1.00000
Tl4 Tl 0.57973 0.07972 0.15945 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.17870 0.17870 0.35741 1.00000
I3 I 0.82130 0.82130 0.64259 1.00000
F1 F 0.39859 0.39859 0.79717 1.00000
F2 F 0.60141 0.60141 0.20283 1.00000
获取直接链接