H6CSN2O
Alexandria ALEXAlex-ID: agm005279799 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E6_68_spg14
H4CN2O H6C(NO)2 H8SN2 H8S5N2 C
2024-10-05 05:55:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005279799).
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 agm005279799
data_agm005279799
_cell_length_a 6.02006
_cell_length_b 7.91951
_cell_length_c 9.59141
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 97.92025
_cell_volume 452.91711
_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 0.00817 0.09338 0.77038 1.00000
H2 H 0.99183 0.40662 0.27038 1.00000
H3 H 0.99183 0.90662 0.22962 1.00000
H4 H 0.00817 0.59338 0.72962 1.00000
H5 H 0.92981 0.14366 0.61927 1.00000
H6 H 0.07019 0.35634 0.11927 1.00000
H7 H 0.07019 0.85634 0.38073 1.00000
H8 H 0.92981 0.64366 0.88073 1.00000
H9 H 0.77347 0.82382 0.62757 1.00000
H10 H 0.22653 0.67618 0.12757 1.00000
H11 H 0.22653 0.17618 0.37243 1.00000
H12 H 0.77347 0.32382 0.87243 1.00000
H13 H 0.66857 0.62967 0.54481 1.00000
H14 H 0.33143 0.87033 0.04481 1.00000
H15 H 0.33143 0.37033 0.45519 1.00000
H16 H 0.66857 0.12967 0.95519 1.00000
H17 H 0.53522 0.00429 0.70332 1.00000
H18 H 0.46478 0.49571 0.20332 1.00000
H19 H 0.46478 0.99571 0.29668 1.00000
H20 H 0.53522 0.50429 0.79668 1.00000
H21 H 0.24815 0.96944 0.65831 1.00000
H22 H 0.75185 0.53056 0.15831 1.00000
H23 H 0.75185 0.03056 0.34169 1.00000
H24 H 0.24815 0.46944 0.84169 1.00000
C1 C 0.43293 0.78324 0.59626 1.00000
C2 C 0.56707 0.71676 0.09626 1.00000
C3 C 0.56707 0.21676 0.40374 1.00000
C4 C 0.43293 0.28324 0.90374 1.00000
S1 S 0.21041 0.65526 0.52163 1.00000
S2 S 0.78959 0.84474 0.02163 1.00000
S3 S 0.78959 0.34474 0.47837 1.00000
S4 S 0.21041 0.15526 0.97837 1.00000
N1 N 0.63978 0.73854 0.59495 1.00000
N2 N 0.36022 0.76146 0.09495 1.00000
N3 N 0.36022 0.26146 0.40505 1.00000
N4 N 0.63978 0.23854 0.90505 1.00000
N5 N 0.40315 0.92925 0.65883 1.00000
N6 N 0.59685 0.57075 0.15883 1.00000
N7 N 0.59685 0.07075 0.34117 1.00000
N8 N 0.40315 0.42925 0.84117 1.00000
O1 O 0.96303 0.04649 0.67727 1.00000
O2 O 0.03697 0.45351 0.17727 1.00000
O3 O 0.03697 0.95351 0.32273 1.00000
O4 O 0.96303 0.54649 0.82273 1.00000
