H5SeNO3
Alexandria ALEXAlex-ID: agm005242264 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D5_50_spg2
SeN SeO2 H2O N2
2023-05-08 01:51:05.840732
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242264).
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
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# CIF generated by HEAS from Alexandria entry agm005242264
data_agm005242264
_cell_length_a 5.22926
_cell_length_b 5.94300
_cell_length_c 7.15214
_cell_angle_alpha 109.16431
_cell_angle_beta 108.00430
_cell_angle_gamma 87.60399
_cell_volume 199.23098
_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
H1 H 0.19247 0.05012 0.72942 1.00000
H2 H 0.80753 0.94988 0.27058 1.00000
H3 H 0.35161 0.31559 0.77041 1.00000
H4 H 0.64839 0.68441 0.22959 1.00000
H5 H 0.27011 0.10690 0.53577 1.00000
H6 H 0.72989 0.89310 0.46423 1.00000
H7 H 0.52122 0.05680 0.73423 1.00000
H8 H 0.47878 0.94320 0.26577 1.00000
H9 H 0.25124 0.58295 0.53757 1.00000
H10 H 0.74876 0.41705 0.46243 1.00000
Se1 Se 0.04745 0.32739 0.18584 1.00000
Se2 Se 0.95255 0.67261 0.81416 1.00000
N1 N 0.33689 0.13128 0.69579 1.00000
N2 N 0.66311 0.86872 0.30421 1.00000
O1 O 0.14264 0.08915 0.27015 1.00000
O2 O 0.85736 0.91085 0.72985 1.00000
O3 O 0.24048 0.58456 0.39371 1.00000
O4 O 0.75952 0.41544 0.60629 1.00000
O5 O 0.73377 0.37157 0.21118 1.00000
O6 O 0.26623 0.62843 0.78882 1.00000
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