Ca2HgH9
Alexandria ALEXAlex-ID: agm101367129 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_496_spg38
CaH10 HgH4 CaH2
2025-05-28 04:21:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101367129).
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 agm101367129
data_agm101367129
_cell_length_a 3.65281
_cell_length_b 5.78562
_cell_length_c 6.83563
_cell_angle_alpha 115.06588
_cell_angle_beta 88.60720
_cell_angle_gamma 93.60968
_cell_volume 130.59721
_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
Ca1 Ca 0.01018 0.78438 0.37578 1.00000
Ca2 Ca 0.01019 0.40912 0.62477 1.00000
Hg1 Hg 0.86543 0.02841 0.99943 1.00000
H1 H 0.52357 0.60874 0.53022 1.00000
H2 H 0.00100 0.07884 0.74448 1.00000
H3 H 0.07718 0.73497 0.00015 1.00000
H4 H 0.49747 0.62008 0.14466 1.00000
H5 H 0.52381 0.07843 0.46941 1.00000
H6 H 0.50054 0.47686 0.85546 1.00000
H7 H 0.49705 0.32816 0.80909 1.00000
H8 H 0.99823 0.33399 0.25539 1.00000
H9 H 0.49536 0.51803 0.19118 1.00000
获取直接链接