S2XeNO4F3
Alexandria ALEXAlex-ID: agm005248312 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E4_35_spg14
S(OF)2 SO2 N2 Xe
2024-10-06 14:50:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248312).
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}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005248312
data_agm005248312
_cell_length_a 7.11588
_cell_length_b 10.02631
_cell_length_c 12.35578
_cell_angle_alpha 68.18740
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 818.42162
_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 0.01380 0.62646 0.31025 1.00000
S2 S 0.98620 0.37354 0.68975 1.00000
S3 S 0.05093 0.75200 0.05975 1.00000
S4 S 0.44907 0.75200 0.55975 1.00000
S5 S 0.55093 0.24800 0.44025 1.00000
S6 S 0.48620 0.62646 0.81025 1.00000
S7 S 0.94907 0.24800 0.94025 1.00000
S8 S 0.51380 0.37354 0.18975 1.00000
Xe1 Xe 0.82477 0.86777 0.67094 1.00000
Xe2 Xe 0.17523 0.13223 0.32906 1.00000
Xe3 Xe 0.67523 0.86777 0.17094 1.00000
Xe4 Xe 0.32477 0.13223 0.82906 1.00000
N1 N 0.06075 0.26444 0.81901 1.00000
N2 N 0.43925 0.26444 0.31901 1.00000
N3 N 0.56075 0.73556 0.68099 1.00000
N4 N 0.93925 0.73556 0.18099 1.00000
O1 O 0.37030 0.38003 0.10778 1.00000
O2 O 0.95905 0.86262 0.96646 1.00000
O3 O 0.60311 0.49626 0.19865 1.00000
O4 O 0.54095 0.86262 0.46646 1.00000
O5 O 0.62970 0.61997 0.89222 1.00000
O6 O 0.04095 0.13738 0.03354 1.00000
O7 O 0.87030 0.61997 0.39222 1.00000
O8 O 0.75064 0.25269 0.92330 1.00000
O9 O 0.12970 0.38003 0.60778 1.00000
O10 O 0.25064 0.74731 0.57670 1.00000
O11 O 0.45905 0.13738 0.53354 1.00000
O12 O 0.89689 0.49626 0.69865 1.00000
O13 O 0.74936 0.25269 0.42330 1.00000
O14 O 0.24936 0.74731 0.07670 1.00000
O15 O 0.39689 0.50374 0.80135 1.00000
O16 O 0.10311 0.50374 0.30135 1.00000
F1 F 0.67945 0.27935 0.16723 1.00000
F2 F 0.93844 0.00799 0.33947 1.00000
F3 F 0.43844 0.99201 0.16053 1.00000
F4 F 0.99623 0.60548 0.04642 1.00000
F5 F 0.50377 0.60548 0.54642 1.00000
F6 F 0.49623 0.39452 0.45358 1.00000
F7 F 0.00377 0.39452 0.95358 1.00000
F8 F 0.32055 0.72065 0.83277 1.00000
F9 F 0.56156 0.00799 0.83947 1.00000
F10 F 0.82055 0.27935 0.66723 1.00000
F11 F 0.17945 0.72065 0.33277 1.00000
F12 F 0.06156 0.99201 0.66053 1.00000
