S2Xe(O3F)2
Alexandria ALEXAlex-ID: agm005257583 · 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
AB2C2D6_1648_spg14
SO5 S(OF)2 S2O5F2 Xe
2024-10-10 15:18:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257583).
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 agm005257583
data_agm005257583
_cell_length_a 14.54943
_cell_length_b 7.02780
_cell_length_c 10.45413
_cell_angle_alpha 51.82414
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 840.31244
_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
S1 S 0.96277 0.07338 0.74521 1.00000
S2 S 0.53723 0.07338 0.24521 1.00000
S3 S 0.03723 0.92662 0.25479 1.00000
S4 S 0.46277 0.92662 0.75479 1.00000
S5 S 0.29413 0.40172 0.78203 1.00000
S6 S 0.20587 0.40172 0.28203 1.00000
S7 S 0.70587 0.59828 0.21797 1.00000
S8 S 0.79413 0.59828 0.71797 1.00000
Xe1 Xe 0.12544 0.72854 0.76851 1.00000
Xe2 Xe 0.37456 0.72854 0.26851 1.00000
Xe3 Xe 0.87456 0.27146 0.23149 1.00000
Xe4 Xe 0.62544 0.27146 0.73149 1.00000
O1 O 0.22807 0.61436 0.66687 1.00000
O2 O 0.27193 0.61436 0.16687 1.00000
O3 O 0.77193 0.38564 0.33313 1.00000
O4 O 0.72807 0.38564 0.83313 1.00000
O5 O 0.95089 0.12419 0.59126 1.00000
O6 O 0.54911 0.12419 0.09126 1.00000
O7 O 0.04911 0.87581 0.40874 1.00000
O8 O 0.45089 0.87581 0.90874 1.00000
O9 O 0.36595 0.41872 0.68167 1.00000
O10 O 0.13405 0.41872 0.18167 1.00000
O11 O 0.63405 0.58128 0.31833 1.00000
O12 O 0.86595 0.58128 0.81833 1.00000
O13 O 0.31266 0.36215 0.93098 1.00000
O14 O 0.18734 0.36215 0.43098 1.00000
O15 O 0.68734 0.63785 0.06902 1.00000
O16 O 0.81266 0.63785 0.56902 1.00000
O17 O 0.88749 0.06290 0.83744 1.00000
O18 O 0.61251 0.06290 0.33744 1.00000
O19 O 0.11251 0.93710 0.16256 1.00000
O20 O 0.38749 0.93710 0.66256 1.00000
O21 O 0.02199 0.84547 0.86647 1.00000
O22 O 0.47801 0.84547 0.36647 1.00000
O23 O 0.97801 0.15453 0.13353 1.00000
O24 O 0.52199 0.15453 0.63353 1.00000
F1 F 0.23213 0.17693 0.83195 1.00000
F2 F 0.26787 0.17693 0.33195 1.00000
F3 F 0.76787 0.82307 0.16805 1.00000
F4 F 0.73213 0.82307 0.66805 1.00000
F5 F 0.02956 0.28083 0.71134 1.00000
F6 F 0.47044 0.28083 0.21134 1.00000
F7 F 0.97044 0.71917 0.28866 1.00000
F8 F 0.52956 0.71917 0.78866 1.00000
