Cd3HgH2
Alexandria ALEXAlex-ID: agm005695930 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1275_spg36
HgH4 Cd Hg
2023-07-09 21:09:20.511986
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695930).
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 agm005695930
data_agm005695930
_cell_length_a 5.57378
_cell_length_b 14.76223
_cell_length_c 7.90213
_cell_angle_alpha 20.92215
_cell_angle_beta 90.00004
_cell_angle_gamma 90.00004
_cell_volume 232.18520
_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
Cd1 Cd 0.75000 0.13274 0.73452 1.00000
Cd2 Cd 0.25000 0.86726 0.26548 1.00000
Cd3 Cd 0.75000 0.62756 0.38559 1.00000
Cd4 Cd 0.25000 0.37244 0.61441 1.00000
Cd5 Cd 0.75000 0.98686 0.38559 1.00000
Cd6 Cd 0.25000 0.01314 0.61441 1.00000
Hg1 Hg 0.75000 0.62795 0.74410 1.00000
Hg2 Hg 0.25000 0.37205 0.25590 1.00000
H1 H 0.00000 0.75155 1.00000 1.00000
H2 H 0.50000 0.24845 0.00000 1.00000
H3 H 1.00000 0.24845 0.00000 1.00000
H4 H 0.50000 0.75155 1.00000 1.00000
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