Al(S3F)2
Alexandria ALEXAlex-ID: agm005672960 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_362_spg12
AlS15 S5F AlF3
2023-07-07 03:25:44.850074
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672960).
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 agm005672960
data_agm005672960
_cell_length_a 2.95547
_cell_length_b 8.69318
_cell_length_c 10.04904
_cell_angle_alpha 125.62524
_cell_angle_beta 95.54924
_cell_angle_gamma 92.48511
_cell_volume 207.28829
_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
Al1 Al 0.00000 0.00000 0.00000 1.00000
S1 S 0.12180 0.48401 0.18147 1.00000
S2 S 0.87820 0.51599 0.81853 1.00000
S3 S 0.87401 0.68689 0.73944 1.00000
S4 S 0.78182 0.25099 0.62625 1.00000
S5 S 0.21818 0.74901 0.37375 1.00000
S6 S 0.12599 0.31311 0.26056 1.00000
F1 F 0.51718 0.93626 0.07759 1.00000
F2 F 0.48282 0.06374 0.92241 1.00000
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