Hg6H2I
Alexandria ALEXAlex-ID: agm005753988 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2469_spg12
HgHI HgH4 Hg
2023-07-07 07:55:50.276553
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753988).
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 agm005753988
data_agm005753988
_cell_length_a 5.59154
_cell_length_b 7.01618
_cell_length_c 7.01636
_cell_angle_alpha 117.42765
_cell_angle_beta 95.31276
_cell_angle_gamma 95.31442
_cell_volume 240.40353
_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 0.23543 0.46434 0.73266 1.00000
Hg2 Hg 0.76457 0.26734 0.53566 1.00000
Hg3 Hg 0.76457 0.53566 0.26734 1.00000
Hg4 Hg 0.50000 0.15885 0.84115 1.00000
Hg5 Hg 0.23543 0.73266 0.46434 1.00000
Hg6 Hg 0.50000 0.84115 0.15885 1.00000
H1 H 0.42138 0.67178 0.67178 1.00000
H2 H 0.57862 0.32822 0.32822 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
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