AlS(O2F)2
Alexandria ALEXAlex-ID: agm004852286 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_717_spg31
SO5 S(OF)2 Al2(SO4)3 AlF3
2023-01-27 23:58:29.655194
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852286).
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
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# CIF generated by HEAS from Alexandria entry agm004852286
data_agm004852286
_cell_length_a 6.48964
_cell_length_b 6.90508
_cell_length_c 5.06508
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00277
_cell_volume 226.97358
_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 0.22813 0.25676 0.50000 1.00000
Al2 Al 0.72811 0.74323 0.00000 1.00000
S1 S 0.51010 0.89682 0.50000 1.00000
S2 S 0.01008 0.10318 0.00000 1.00000
O1 O 0.17913 0.96410 0.00000 1.00000
O2 O 0.67917 0.03591 0.50000 1.00000
O3 O 0.30332 0.99436 0.50000 1.00000
O4 O 0.80329 0.00565 0.00000 1.00000
O5 O 0.51457 0.77291 0.74098 1.00000
O6 O 0.01457 0.22710 0.24098 1.00000
O7 O 0.01457 0.22710 0.75902 1.00000
O8 O 0.51457 0.77291 0.25902 1.00000
F1 F 0.37509 0.36523 0.25951 1.00000
F2 F 0.37509 0.36523 0.74049 1.00000
F3 F 0.87506 0.63476 0.75951 1.00000
F4 F 0.87506 0.63476 0.24049 1.00000
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