Al(TlCl2)2
Alexandria ALEXAlex-ID: agm005998977 · 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
AB2C4_416_spg139
AlTlCl4 Tl
2023-08-30 03:12:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998977).
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
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# CIF generated by HEAS from Alexandria entry agm005998977
data_agm005998977
_cell_length_a 6.75665
_cell_length_b 6.75678
_cell_length_c 6.75680
_cell_angle_alpha 102.52928
_cell_angle_beta 113.05068
_cell_angle_gamma 113.05082
_cell_volume 234.88363
_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
Tl1 Tl 0.50001 0.25001 0.75000 1.00000
Tl2 Tl 0.49999 0.74999 0.25000 1.00000
Al1 Al 0.00000 0.50000 0.50000 1.00000
Cl1 Cl 0.45734 0.72829 0.72906 1.00000
Cl2 Cl 0.99924 0.27096 0.72828 1.00000
Cl3 Cl 0.00076 0.72904 0.27172 1.00000
Cl4 Cl 0.54266 0.27171 0.27094 1.00000
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