CSNCl2F5
Alexandria ALEXAlex-ID: agm005246724 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5_50_spg2
SCl4 N2Cl SCl SF4 CF4
2023-05-08 01:25:41.807900
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246724).
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 agm005246724
data_agm005246724
_cell_length_a 5.70642
_cell_length_b 7.86155
_cell_length_c 8.83179
_cell_angle_alpha 106.21111
_cell_angle_beta 88.96087
_cell_angle_gamma 109.60336
_cell_volume 357.14897
_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 0.70178 0.17029 0.28589 1.00000
C2 C 0.29822 0.82971 0.71411 1.00000
S1 S 0.57829 0.19556 0.79606 1.00000
S2 S 0.42171 0.80444 0.20394 1.00000
N1 N 0.48640 0.04289 0.25867 1.00000
N2 N 0.51360 0.95711 0.74133 1.00000
Cl1 Cl 0.00714 0.84641 0.72087 1.00000
Cl2 Cl 0.99286 0.15359 0.27913 1.00000
Cl3 Cl 0.70678 0.39913 0.33811 1.00000
Cl4 Cl 0.29322 0.60087 0.66189 1.00000
F1 F 0.37355 0.18831 0.66603 1.00000
F2 F 0.62645 0.81169 0.33397 1.00000
F3 F 0.66063 0.42262 0.84744 1.00000
F4 F 0.33937 0.57738 0.15256 1.00000
F5 F 0.78256 0.21053 0.66685 1.00000
F6 F 0.21744 0.78947 0.33315 1.00000
F7 F 0.78819 0.21782 0.92699 1.00000
F8 F 0.21181 0.78218 0.07301 1.00000
F9 F 0.37874 0.19472 0.92933 1.00000
F10 F 0.62126 0.80528 0.07067 1.00000
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