HgI3Cl2
Alexandria ALEXAlex-ID: agm005832010 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2269_spg15
HgCl2 I
2023-08-17 14:58:22.016387
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005832010).
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 agm005832010
data_agm005832010
_cell_length_a 8.00075
_cell_length_b 8.00074
_cell_length_c 13.16355
_cell_angle_alpha 75.26267
_cell_angle_beta 128.22824
_cell_angle_gamma 113.60624
_cell_volume 606.50897
_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
Hg1 Hg 0.05303 0.80303 0.75000 1.00000
Hg2 Hg 0.94697 0.19697 0.25000 1.00000
I1 I 0.52154 0.77154 0.25000 1.00000
I2 I 0.47846 0.22846 0.75000 1.00000
I3 I 0.09893 0.85374 0.06022 1.00000
I4 I 0.79352 0.53870 0.43978 1.00000
I5 I 0.20648 0.46130 0.56022 1.00000
I6 I 0.90107 0.14626 0.93978 1.00000
Cl1 Cl 0.77857 0.94036 0.62197 1.00000
Cl2 Cl 0.68161 0.34339 0.12197 1.00000
Cl3 Cl 0.31839 0.65661 0.87803 1.00000
Cl4 Cl 0.22143 0.05964 0.37803 1.00000
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