HgNO5
Alexandria ALEXAlex-ID: agm005287772 · 空间群: Pbcm (#57)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_217_spg57
Hg3(NO4)2 HgO5 NO2
2023-05-11 22:37:17.757458
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287772).
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 agm005287772
data_agm005287772
_cell_length_a 3.19504
_cell_length_b 10.07793
_cell_length_c 14.50714
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 467.12039
_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
Hg1 Hg 0.53710 0.00000 0.25000 1.00000
Hg2 Hg 0.46290 0.50000 0.75000 1.00000
Hg3 Hg 0.46290 0.00000 0.75000 1.00000
Hg4 Hg 0.53710 0.50000 0.25000 1.00000
N1 N 0.39205 0.25000 0.03551 1.00000
N2 N 0.60795 0.75000 0.96449 1.00000
N3 N 0.39205 0.75000 0.46449 1.00000
N4 N 0.60795 0.25000 0.53551 1.00000
O1 O 0.55923 0.25000 0.11415 1.00000
O2 O 0.44077 0.75000 0.88585 1.00000
O3 O 0.55923 0.75000 0.38585 1.00000
O4 O 0.44077 0.25000 0.61415 1.00000
O5 O 0.30800 0.35758 0.99664 1.00000
O6 O 0.69200 0.85758 0.00336 1.00000
O7 O 0.30800 0.64242 0.50336 1.00000
O8 O 0.69200 0.14242 0.49664 1.00000
O9 O 0.69200 0.64242 0.00336 1.00000
O10 O 0.30800 0.14242 0.99664 1.00000
O11 O 0.69200 0.35758 0.49664 1.00000
O12 O 0.30800 0.85758 0.50336 1.00000
O13 O 0.03726 0.10010 0.30526 1.00000
O14 O 0.96274 0.60010 0.69474 1.00000
O15 O 0.03726 0.89990 0.19474 1.00000
O16 O 0.96274 0.39990 0.80526 1.00000
O17 O 0.96274 0.89990 0.69474 1.00000
O18 O 0.03726 0.39990 0.30526 1.00000
O19 O 0.96274 0.10010 0.80526 1.00000
O20 O 0.03726 0.60010 0.19474 1.00000
