KHg4H
Alexandria ALEXAlex-ID: agm005776771 · 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
ABC4_2457_spg15
K2Hg7 HgH4 Hg
2023-07-10 03:25:48.224155
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776771).
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 agm005776771
data_agm005776771
_cell_length_a 11.78836
_cell_length_b 9.28255
_cell_length_c 6.49162
_cell_angle_alpha 135.64034
_cell_angle_beta 121.99197
_cell_angle_gamma 90.00194
_cell_volume 324.05702
_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
K1 K 0.50000 0.00000 0.50000 1.00000
K2 K 0.00000 0.50000 0.50000 1.00000
Hg1 Hg 0.90053 0.90666 0.01762 1.00000
Hg2 Hg 0.40052 0.11095 0.01761 1.00000
Hg3 Hg 0.15298 0.47654 0.11013 1.00000
Hg4 Hg 0.65299 0.63359 0.11013 1.00000
Hg5 Hg 0.84702 0.52346 0.88987 1.00000
Hg6 Hg 0.34701 0.36641 0.88987 1.00000
Hg7 Hg 0.09947 0.09334 0.98238 1.00000
Hg8 Hg 0.59948 0.88905 0.98239 1.00000
H1 H 0.74999 0.02920 0.99999 1.00000
H2 H 0.25001 0.97080 0.00001 1.00000
获取直接链接