HgN6
Alexandria ALEXAlex-ID: agm005231069 · 空间群: Pca2_1 (#29)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6_87_spg29
HgN2 N2
2023-05-11 20:43:34.075190
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005231069).
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 agm005231069
data_agm005231069
_cell_length_a 6.54083
_cell_length_b 6.62355
_cell_length_c 11.01712
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 477.29997
_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 0.23933 0.94230 0.52611 1.00000
Hg2 Hg 0.76067 0.44230 0.47389 1.00000
Hg3 Hg 0.23933 0.44230 0.97389 1.00000
Hg4 Hg 0.76067 0.94230 0.02611 1.00000
N1 N 0.96501 0.07897 0.57778 1.00000
N2 N 0.03499 0.57897 0.42222 1.00000
N3 N 0.96501 0.57897 0.92222 1.00000
N4 N 0.03499 0.07897 0.07778 1.00000
N5 N 0.90319 0.06246 0.68159 1.00000
N6 N 0.09681 0.56246 0.31841 1.00000
N7 N 0.90319 0.56246 0.81841 1.00000
N8 N 0.09681 0.06246 0.18159 1.00000
N9 N 0.82852 0.05985 0.77673 1.00000
N10 N 0.17148 0.55985 0.22327 1.00000
N11 N 0.82852 0.55985 0.72327 1.00000
N12 N 0.17148 0.05985 0.27673 1.00000
N13 N 0.51481 0.82025 0.46041 1.00000
N14 N 0.48519 0.32025 0.53959 1.00000
N15 N 0.51481 0.32025 0.03959 1.00000
N16 N 0.48519 0.82025 0.96041 1.00000
N17 N 0.59298 0.92008 0.37983 1.00000
N18 N 0.40702 0.42008 0.62017 1.00000
N19 N 0.59298 0.42008 0.12017 1.00000
N20 N 0.40702 0.92008 0.87983 1.00000
N21 N 0.67908 0.00589 0.30378 1.00000
N22 N 0.32092 0.50589 0.69622 1.00000
N23 N 0.67908 0.50589 0.19622 1.00000
N24 N 0.32092 0.00589 0.80378 1.00000
