TlHgAuCl6
Alexandria ALEXAlex-ID: agm079197312 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_662_spg1
TlAuCl4 HgCl2
2025-02-24 18:24:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079197312).
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 agm079197312
data_agm079197312
_cell_length_a 6.13167
_cell_length_b 7.72574
_cell_length_c 7.87618
_cell_angle_alpha 65.26761
_cell_angle_beta 74.86470
_cell_angle_gamma 76.10454
_cell_volume 323.46095
_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 0.19415 0.80487 0.24979 1.00000
Hg1 Hg 0.69453 0.80570 0.75011 1.00000
Au1 Au 0.69452 0.30563 0.24996 1.00000
Cl1 Cl 0.64560 0.00718 0.27335 1.00000
Cl2 Cl 0.74309 0.60421 0.22661 1.00000
Cl3 Cl 0.96917 0.15258 0.44172 1.00000
Cl4 Cl 0.41989 0.45855 0.05812 1.00000
Cl5 Cl 0.37274 0.02480 0.79585 1.00000
Cl6 Cl 0.01631 0.58648 0.70450 1.00000
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