Sb4O5F2
Alexandria ALEXAlex-ID: agm003229403 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_11_spg14
SbOF Sb2O3
2021-12-10 05:22:54.874252
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003229403).
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 agm003229403
data_agm003229403
_cell_length_a 5.31740
_cell_length_b 6.12712
_cell_length_c 13.51770
_cell_angle_alpha 84.12602
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 438.09878
_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
Sb1 Sb 0.07977 0.76586 0.79721 1.00000
Sb2 Sb 0.72684 0.82008 0.55868 1.00000
Sb3 Sb 0.42023 0.76586 0.29721 1.00000
Sb4 Sb 0.77316 0.82008 0.05868 1.00000
Sb5 Sb 0.22684 0.17992 0.94132 1.00000
Sb6 Sb 0.57977 0.23414 0.70279 1.00000
Sb7 Sb 0.27316 0.17992 0.44132 1.00000
Sb8 Sb 0.92023 0.23414 0.20279 1.00000
O1 O 0.99135 0.92675 0.91697 1.00000
O2 O 0.00000 0.00000 0.50000 1.00000
O3 O 0.82093 0.90807 0.70615 1.00000
O4 O 0.50865 0.92675 0.41697 1.00000
O5 O 0.50000 0.00000 0.00000 1.00000
O6 O 0.67907 0.90807 0.20615 1.00000
O7 O 0.32093 0.09193 0.79385 1.00000
O8 O 0.49135 0.07325 0.58303 1.00000
O9 O 0.17907 0.09193 0.29385 1.00000
O10 O 0.00865 0.07325 0.08303 1.00000
F1 F 0.81477 0.54758 0.85878 1.00000
F2 F 0.31477 0.45242 0.64122 1.00000
F3 F 0.68523 0.54758 0.35878 1.00000
F4 F 0.18523 0.45242 0.14122 1.00000
