KHg(NO4)2
Alexandria ALEXAlex-ID: agm004875460 · 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
ABC2D8_45_spg166
HgO5 Hg3(NO4)2 KNO3 NO2
2023-01-01 22:25:44.606697
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875460).
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 agm004875460
data_agm004875460
_cell_length_a 5.08013
_cell_length_b 5.29840
_cell_length_c 7.28336
_cell_angle_alpha 71.13513
_cell_angle_beta 69.58919
_cell_angle_gamma 61.35364
_cell_volume 158.31204
_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 0.50000 0.50000 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
N1 N 0.28356 0.24500 0.18787 1.00000
N2 N 0.71644 0.75500 0.81213 1.00000
O1 O 0.87894 0.52583 0.71629 1.00000
O2 O 0.66849 0.65666 0.00637 1.00000
O3 O 0.12106 0.47417 0.28371 1.00000
O4 O 0.33151 0.34334 0.99363 1.00000
O5 O 0.55968 0.06894 0.25349 1.00000
O6 O 0.44032 0.93106 0.74651 1.00000
O7 O 0.11788 0.06894 0.25349 1.00000
O8 O 0.88212 0.93106 0.74651 1.00000
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