C3S2(OF2)2
Alexandria ALEXAlex-ID: agm003249366 · 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
A2B2C3D4_1_spg14
CS14 CF4 CO2 C
2021-12-20 19:23:21.978638
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249366).
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 agm003249366
data_agm003249366
_cell_length_a 24.45716
_cell_length_b 5.47813
_cell_length_c 6.71869
_cell_angle_alpha 61.51833
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 791.21972
_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 0.56065 0.00782 0.73038 1.00000
C2 C 0.06065 0.99218 0.76962 1.00000
C3 C 0.93935 0.00782 0.23038 1.00000
C4 C 0.88315 0.98332 0.34797 1.00000
C5 C 0.11685 0.01668 0.65203 1.00000
C6 C 0.82223 0.69313 0.88712 1.00000
C7 C 0.67777 0.69313 0.38712 1.00000
C8 C 0.61685 0.98332 0.84797 1.00000
C9 C 0.43935 0.99218 0.26962 1.00000
C10 C 0.17777 0.30687 0.11288 1.00000
C11 C 0.32223 0.30687 0.61288 1.00000
C12 C 0.38315 0.01668 0.15203 1.00000
S1 S 0.11462 0.85893 0.47182 1.00000
S2 S 0.69000 0.03866 0.17481 1.00000
S3 S 0.38538 0.85893 0.97182 1.00000
S4 S 0.19000 0.96134 0.32519 1.00000
S5 S 0.31000 0.96134 0.82519 1.00000
S6 S 0.88538 0.14107 0.52818 1.00000
S7 S 0.81000 0.03866 0.67481 1.00000
S8 S 0.61462 0.14107 0.02818 1.00000
O1 O 0.86144 0.54717 0.92543 1.00000
O2 O 0.63856 0.54717 0.42543 1.00000
O3 O 0.15444 0.14385 0.67612 1.00000
O4 O 0.34556 0.14385 0.17612 1.00000
O5 O 0.36144 0.45283 0.57457 1.00000
O6 O 0.13856 0.45283 0.07457 1.00000
O7 O 0.84556 0.85615 0.32388 1.00000
O8 O 0.65444 0.85615 0.82388 1.00000
F1 F 0.06723 0.96034 0.97990 1.00000
F2 F 0.96938 0.22372 0.21723 1.00000
F3 F 0.72488 0.60361 0.51344 1.00000
F4 F 0.93277 0.03966 0.02010 1.00000
F5 F 0.43277 0.96034 0.47990 1.00000
F6 F 0.46814 0.23025 0.14507 1.00000
F7 F 0.56723 0.03966 0.52010 1.00000
F8 F 0.77512 0.60361 0.01344 1.00000
F9 F 0.53186 0.76975 0.85493 1.00000
F10 F 0.03186 0.23025 0.64507 1.00000
F11 F 0.46938 0.77628 0.28277 1.00000
F12 F 0.96814 0.76975 0.35493 1.00000
F13 F 0.53062 0.22372 0.71723 1.00000
F14 F 0.03062 0.77628 0.78277 1.00000
F15 F 0.27512 0.39639 0.48656 1.00000
F16 F 0.22488 0.39639 0.98656 1.00000
