CS3N5Cl
Alexandria ALEXAlex-ID: agm006232008 · 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
ABC3D5_68_spg14
SN N2Cl C
2024-08-25 00:18:43.347037
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006232008).
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 agm006232008
data_agm006232008
_cell_length_a 10.95320
_cell_length_b 5.06962
_cell_length_c 15.16655
_cell_angle_alpha 73.84042
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 808.90200
_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
C1 C 0.14080 0.91953 0.30616 1.00000
C2 C 0.85920 0.08047 0.69384 1.00000
C3 C 0.35920 0.91953 0.80616 1.00000
C4 C 0.64080 0.08047 0.19384 1.00000
S1 S 0.72232 0.74317 0.80681 1.00000
S2 S 0.27768 0.25683 0.19319 1.00000
S3 S 0.16791 0.07225 0.04884 1.00000
S4 S 0.77768 0.74317 0.30681 1.00000
S5 S 0.52906 0.73176 0.32263 1.00000
S6 S 0.47094 0.26824 0.67737 1.00000
S7 S 0.66791 0.92775 0.45116 1.00000
S8 S 0.22232 0.25683 0.69319 1.00000
S9 S 0.02906 0.26824 0.17737 1.00000
S10 S 0.33209 0.07225 0.54884 1.00000
S11 S 0.83209 0.92775 0.95116 1.00000
S12 S 0.97094 0.73176 0.82263 1.00000
N1 N 0.46078 0.12298 0.58560 1.00000
N2 N 0.74496 0.00321 0.71585 1.00000
N3 N 0.53922 0.87702 0.41440 1.00000
N4 N 0.75504 0.00321 0.21585 1.00000
N5 N 0.46631 0.99927 0.76725 1.00000
N6 N 0.24496 0.99679 0.78415 1.00000
N7 N 0.03369 0.99927 0.26725 1.00000
N8 N 0.21487 0.10255 0.60345 1.00000
N9 N 0.25504 0.99679 0.28415 1.00000
N10 N 0.65424 0.55273 0.32681 1.00000
N11 N 0.78513 0.89745 0.39655 1.00000
N12 N 0.34576 0.44727 0.67319 1.00000
N13 N 0.96631 0.00073 0.73275 1.00000
N14 N 0.71487 0.89745 0.89655 1.00000
N15 N 0.96078 0.87702 0.91440 1.00000
N16 N 0.03922 0.12298 0.08560 1.00000
N17 N 0.84576 0.55273 0.82681 1.00000
N18 N 0.15424 0.44727 0.17319 1.00000
N19 N 0.53369 0.00073 0.23275 1.00000
N20 N 0.28513 0.10255 0.10345 1.00000
Cl1 Cl 0.12821 0.66203 0.41005 1.00000
Cl2 Cl 0.62821 0.33797 0.08995 1.00000
Cl3 Cl 0.37179 0.66203 0.91005 1.00000
Cl4 Cl 0.87179 0.33797 0.58995 1.00000
