SNO3F
Alexandria ALEXAlex-ID: agm005228745 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_93_spg62
N2O S2O5F2
2023-05-09 22:23:09.421399
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228745).
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 agm005228745
data_agm005228745
_cell_length_a 6.43803
_cell_length_b 7.77096
_cell_length_c 9.51665
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 476.11458
_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
S1 S 0.25000 0.21347 0.08509 1.00000
S2 S 0.75000 0.78653 0.91491 1.00000
S3 S 0.75000 0.71347 0.41491 1.00000
S4 S 0.25000 0.28653 0.58509 1.00000
N1 N 0.25000 0.69401 0.18156 1.00000
N2 N 0.75000 0.30599 0.81844 1.00000
N3 N 0.75000 0.19401 0.31844 1.00000
N4 N 0.25000 0.80599 0.68156 1.00000
O1 O 0.25000 0.10237 0.20819 1.00000
O2 O 0.75000 0.89763 0.79181 1.00000
O3 O 0.75000 0.60237 0.29181 1.00000
O4 O 0.25000 0.39763 0.70819 1.00000
O5 O 0.06060 0.31355 0.06964 1.00000
O6 O 0.93940 0.68645 0.93036 1.00000
O7 O 0.93940 0.81355 0.43036 1.00000
O8 O 0.56060 0.68645 0.93036 1.00000
O9 O 0.06060 0.18645 0.56964 1.00000
O10 O 0.43940 0.31355 0.06964 1.00000
O11 O 0.43940 0.18645 0.56964 1.00000
O12 O 0.56060 0.81355 0.43036 1.00000
F1 F 0.25000 0.41534 0.45477 1.00000
F2 F 0.75000 0.58466 0.54523 1.00000
F3 F 0.75000 0.91534 0.04523 1.00000
F4 F 0.25000 0.08466 0.95477 1.00000
