Cs2TlCrCl6
Alexandria ALEXAlex-ID: agm065141908 · 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
ABC2D6_394_spg166
Cs3Cr2Cl9 TlCl CsCl
2024-12-08 06:32:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm065141908).
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 agm065141908
data_agm065141908
_cell_length_a 7.48080
_cell_length_b 7.48080
_cell_length_c 15.10953
_cell_angle_alpha 75.86127
_cell_angle_beta 104.13873
_cell_angle_gamma 119.97237
_cell_volume 702.73470
_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 0.86404 0.13596 0.09306 1.00000
Cs2 Cs 0.13596 0.86404 0.90694 1.00000
Cs3 Cs 0.69569 0.30431 0.58774 1.00000
Cs4 Cs 0.30431 0.69569 0.41226 1.00000
Tl1 Tl 0.58773 0.41227 0.26133 1.00000
Tl2 Tl 0.41227 0.58773 0.73867 1.00000
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
Cr2 Cr 0.50000 0.50000 0.00000 1.00000
Cl1 Cl 0.38110 0.16736 0.09454 1.00000
Cl2 Cl 0.83264 0.61890 0.09454 1.00000
Cl3 Cl 0.38146 0.61854 0.09555 1.00000
Cl4 Cl 0.61890 0.83264 0.90546 1.00000
Cl5 Cl 0.16736 0.38110 0.90546 1.00000
Cl6 Cl 0.61854 0.38146 0.90445 1.00000
Cl7 Cl 0.18000 0.26696 0.59532 1.00000
Cl8 Cl 0.73304 0.82000 0.59532 1.00000
Cl9 Cl 0.18033 0.81967 0.59595 1.00000
Cl10 Cl 0.82000 0.73304 0.40468 1.00000
Cl11 Cl 0.26696 0.18000 0.40468 1.00000
Cl12 Cl 0.81967 0.18033 0.40405 1.00000
