HgICl
Alexandria ALEXAlex-ID: agm079720183 · 空间群: P2_13 (#198)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_13973_spg212
HgI2 HgCl2
2025-03-18 11:21:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079720183).
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 agm079720183
data_agm079720183
_cell_length_a 11.89304
_cell_length_b 11.89304
_cell_length_c 11.89304
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1682.20319
_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 0.00204 0.54924 0.22395 1.00000
Hg2 Hg 0.49796 0.45076 0.72395 1.00000
Hg3 Hg 0.99796 0.04924 0.27605 1.00000
Hg4 Hg 0.50204 0.95076 0.77605 1.00000
Hg5 Hg 0.22395 0.00204 0.54924 1.00000
Hg6 Hg 0.72395 0.49796 0.45076 1.00000
Hg7 Hg 0.27605 0.99796 0.04924 1.00000
Hg8 Hg 0.77605 0.50204 0.95076 1.00000
Hg9 Hg 0.54924 0.22395 0.00204 1.00000
Hg10 Hg 0.45076 0.72395 0.49796 1.00000
Hg11 Hg 0.04924 0.27605 0.99796 1.00000
Hg12 Hg 0.95076 0.77605 0.50204 1.00000
I1 I 0.67979 0.07722 0.87217 1.00000
I2 I 0.82021 0.92278 0.37217 1.00000
I3 I 0.32021 0.57722 0.62783 1.00000
I4 I 0.17979 0.42278 0.12783 1.00000
I5 I 0.87217 0.67979 0.07722 1.00000
I6 I 0.37217 0.82021 0.92278 1.00000
I7 I 0.62783 0.32021 0.57722 1.00000
I8 I 0.12783 0.17979 0.42278 1.00000
I9 I 0.07722 0.87217 0.67979 1.00000
I10 I 0.92278 0.37217 0.82021 1.00000
I11 I 0.57722 0.62783 0.32021 1.00000
I12 I 0.42278 0.12783 0.17979 1.00000
Cl1 Cl 0.90402 0.16283 0.11756 1.00000
Cl2 Cl 0.59598 0.83717 0.61756 1.00000
Cl3 Cl 0.09598 0.66283 0.38244 1.00000
Cl4 Cl 0.40402 0.33717 0.88244 1.00000
Cl5 Cl 0.11756 0.90402 0.16283 1.00000
Cl6 Cl 0.61756 0.59598 0.83717 1.00000
Cl7 Cl 0.38244 0.09598 0.66283 1.00000
Cl8 Cl 0.88244 0.40402 0.33717 1.00000
Cl9 Cl 0.16283 0.11756 0.90402 1.00000
Cl10 Cl 0.83717 0.61756 0.59598 1.00000
Cl11 Cl 0.66283 0.38244 0.09598 1.00000
Cl12 Cl 0.33717 0.88244 0.40402 1.00000
