KHg2H3
Alexandria ALEXAlex-ID: agm005697154 · 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
AB2C3_1844_spg15
KHg2 HgH4 KH7
2023-07-09 23:36:46.659343
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697154).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005697154
data_agm005697154
_cell_length_a 8.98488
_cell_length_b 5.85334
_cell_length_c 5.85333
_cell_angle_alpha 59.65052
_cell_angle_beta 110.71588
_cell_angle_gamma 110.71586
_cell_volume 242.56405
_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 0.75000 0.90097 0.09903 1.00000
K2 K 0.25000 0.09903 0.90097 1.00000
Hg1 Hg 0.62948 0.18872 0.39305 1.00000
Hg2 Hg 0.12948 0.39305 0.18872 1.00000
Hg3 Hg 0.87052 0.60695 0.81128 1.00000
Hg4 Hg 0.37052 0.81128 0.60695 1.00000
H1 H 0.25000 0.58770 0.41230 1.00000
H2 H 0.75000 0.41230 0.58770 1.00000
H3 H 0.80947 0.93258 0.61450 1.00000
H4 H 0.69053 0.38550 0.06742 1.00000
H5 H 0.30947 0.61450 0.93258 1.00000
H6 H 0.19053 0.06742 0.38550 1.00000
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