H8C3S3N4O5
Alexandria ALEXAlex-ID: agm005249147 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C4D5E8_0_spg9
H8S(NO2)2 H6C(NO)2 CS14 H5CNO3 HCNO
2024-10-05 11:36:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249147).
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 agm005249147
data_agm005249147
_cell_length_a 5.68069
_cell_length_b 10.08491
_cell_length_c 10.39832
_cell_angle_alpha 87.33462
_cell_angle_beta 74.14795
_cell_angle_gamma 80.19799
_cell_volume 564.69186
_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 0.80099 0.84564 0.05413 1.00000
H2 H 0.85512 0.34564 0.94587 1.00000
H3 H 0.80396 0.74247 0.91701 1.00000
H4 H 0.72098 0.24247 0.08299 1.00000
H5 H 0.47943 0.82354 0.27451 1.00000
H6 H 0.75395 0.32354 0.72549 1.00000
H7 H 0.29701 0.30121 0.34139 1.00000
H8 H 0.63839 0.80121 0.65861 1.00000
H9 H 0.06230 0.39942 0.46887 1.00000
H10 H 0.53118 0.89942 0.53113 1.00000
H11 H 0.04864 0.11987 0.31885 1.00000
H12 H 0.36749 0.61987 0.68115 1.00000
H13 H 0.80107 0.11088 0.46822 1.00000
H14 H 0.26929 0.61088 0.53178 1.00000
H15 H 0.00678 0.96014 0.39798 1.00000
H16 H 0.40475 0.46014 0.60202 1.00000
C1 C 0.55137 0.71541 0.09258 1.00000
C2 C 0.64395 0.21541 0.90742 1.00000
C3 C 0.23946 0.58490 0.20926 1.00000
C4 C 0.44872 0.08490 0.79074 1.00000
C5 C 0.91298 0.05913 0.37569 1.00000
C6 C 0.28868 0.55913 0.62431 1.00000
S1 S 0.42588 0.58633 0.04548 1.00000
S2 S 0.47136 0.08633 0.95452 1.00000
S3 S 0.04126 0.45934 0.25899 1.00000
S4 S 0.30024 0.95934 0.74101 1.00000
S5 S 0.71438 0.03651 0.27626 1.00000
S6 S 0.99064 0.53651 0.72374 1.00000
N1 N 0.73312 0.77191 0.01556 1.00000
N2 N 0.74868 0.27191 0.98444 1.00000
N3 N 0.26369 0.67421 0.28841 1.00000
N4 N 0.55211 0.17421 0.71159 1.00000
N5 N 0.43623 0.74840 0.22196 1.00000
N6 N 0.65819 0.24840 0.77804 1.00000
N7 N 0.13289 0.36760 0.37077 1.00000
N8 N 0.50366 0.86760 0.62923 1.00000
O1 O 0.09847 0.38120 0.13813 1.00000
O2 O 0.23660 0.88120 0.86187 1.00000
O3 O 0.79512 0.52980 0.31840 1.00000
O4 O 0.11351 0.02980 0.68160 1.00000
O5 O 0.87005 0.97075 0.15131 1.00000
O6 O 0.02135 0.47075 0.84869 1.00000
O7 O 0.53940 0.94976 0.35668 1.00000
O8 O 0.89608 0.44976 0.64332 1.00000
O9 O 0.58388 0.17165 0.25226 1.00000
O10 O 0.83615 0.67165 0.74774 1.00000
