SiSF2
Alexandria ALEXAlex-ID: agm005704828 · Space group: Pnna (#52)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9022_spg52
SiS2 SiF4
2023-07-14 15:45:51.548181
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704828).
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 agm005704828
data_agm005704828
_cell_length_a 4.96046
_cell_length_b 5.80567
_cell_length_c 12.53468
_cell_angle_alpha 89.98118
_cell_angle_beta 89.99976
_cell_angle_gamma 90.01953
_cell_volume 360.98410
_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
Si1 Si 0.00028 0.25014 0.33735 1.00000
Si2 Si 0.99972 0.74986 0.66265 1.00000
Si3 Si 0.50028 0.24988 0.16253 1.00000
Si4 Si 0.49972 0.75012 0.83747 1.00000
S1 S 0.74962 0.52001 0.75015 1.00000
S2 S 0.25038 0.47999 0.24985 1.00000
S3 S 0.24976 0.97997 0.74995 1.00000
S4 S 0.75024 0.02003 0.25005 1.00000
F1 F 0.32532 0.08248 0.08860 1.00000
F2 F 0.67468 0.91752 0.91140 1.00000
F3 F 0.82545 0.41754 0.41128 1.00000
F4 F 0.17455 0.58246 0.58872 1.00000
F5 F 0.32479 0.58292 0.91157 1.00000
F6 F 0.67521 0.41708 0.08843 1.00000
F7 F 0.82493 0.91704 0.58855 1.00000
F8 F 0.17507 0.08296 0.41145 1.00000
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