C2SF6
Alexandria ALEXAlex-ID: agm005254630 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1659_spg11
CS14 C CF4
2023-05-07 13:39:41.802907
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254630).
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
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# CIF generated by HEAS from Alexandria entry agm005254630
data_agm005254630
_cell_length_a 7.71106
_cell_length_b 5.87826
_cell_length_c 6.50090
_cell_angle_alpha 74.62972
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 284.13094
_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 0.49523 0.01519 0.82978 1.00000
C2 C 0.99523 0.98481 0.17022 1.00000
C3 C 0.99562 0.20383 0.00329 1.00000
C4 C 0.49562 0.79617 0.99671 1.00000
S1 S 0.99523 0.37418 0.79566 1.00000
S2 S 0.49523 0.62582 0.20434 1.00000
F1 F 0.63799 0.03562 0.70066 1.00000
F2 F 0.13799 0.96438 0.29934 1.00000
F3 F 0.84546 0.56539 0.73240 1.00000
F4 F 0.34546 0.43461 0.26760 1.00000
F5 F 0.99513 0.32210 0.56540 1.00000
F6 F 0.49513 0.67790 0.43460 1.00000
F7 F 0.35296 0.03414 0.70006 1.00000
F8 F 0.85296 0.96586 0.29994 1.00000
F9 F 0.49438 0.21080 0.90737 1.00000
F10 F 0.99438 0.78920 0.09263 1.00000
F11 F 0.64470 0.43428 0.26791 1.00000
F12 F 0.14470 0.56572 0.73209 1.00000
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