AgN2ClO4
Alexandria ALEXAlex-ID: agm005272341 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_1508_spg58
AgCl NO2
2024-10-06 06:39:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005272341).
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 agm005272341
data_agm005272341
_cell_length_a 7.26868
_cell_length_b 7.38995
_cell_length_c 10.82492
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 581.46249
_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
Ag1 Ag 0.00000 0.50000 0.50000 1.00000
Ag2 Ag 0.50000 0.00000 0.00000 1.00000
Ag3 Ag 0.00000 0.00000 0.00000 1.00000
Ag4 Ag 0.50000 0.50000 0.50000 1.00000
N1 N 0.00000 0.22062 0.44009 1.00000
N2 N 0.00000 0.77938 0.55991 1.00000
N3 N 0.50000 0.72062 0.05991 1.00000
N4 N 0.50000 0.27938 0.94009 1.00000
N5 N 0.00000 0.91242 0.81421 1.00000
N6 N 0.00000 0.08758 0.18579 1.00000
N7 N 0.50000 0.41242 0.68579 1.00000
N8 N 0.50000 0.58758 0.31421 1.00000
Cl1 Cl 0.00000 0.43870 0.81090 1.00000
Cl2 Cl 0.00000 0.56130 0.18910 1.00000
Cl3 Cl 0.50000 0.93870 0.68910 1.00000
Cl4 Cl 0.50000 0.06130 0.31090 1.00000
O1 O 0.83512 0.54714 0.82181 1.00000
O2 O 0.83512 0.45286 0.17819 1.00000
O3 O 0.66488 0.04714 0.67819 1.00000
O4 O 0.66488 0.95286 0.32181 1.00000
O5 O 0.16488 0.45286 0.17819 1.00000
O6 O 0.16488 0.54714 0.82181 1.00000
O7 O 0.33512 0.95286 0.32181 1.00000
O8 O 0.33512 0.04714 0.67819 1.00000
O9 O 0.00000 0.34448 0.68763 1.00000
O10 O 0.00000 0.65552 0.31237 1.00000
O11 O 0.50000 0.84448 0.81237 1.00000
O12 O 0.50000 0.15552 0.18763 1.00000
O13 O 0.00000 0.29667 0.90674 1.00000
O14 O 0.00000 0.70333 0.09326 1.00000
O15 O 0.50000 0.79667 0.59326 1.00000
O16 O 0.50000 0.20333 0.40674 1.00000
