Fe3(OF4)2
Alexandria ALEXAlex-ID: agm005291091 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C8_94_spg12
FeF3 FeOF3 FeOF
2023-05-06 14:17:34.244993
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291091).
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 agm005291091
data_agm005291091
_cell_length_a 5.36006
_cell_length_b 5.36006
_cell_length_c 7.70889
_cell_angle_alpha 68.34871
_cell_angle_beta 68.34871
_cell_angle_gamma 88.07362
_cell_volume 189.97655
_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
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Fe2 Fe 0.00000 0.50000 0.50000 1.00000
Fe3 Fe 0.50000 0.00000 0.50000 1.00000
O1 O 0.76094 0.76094 0.00839 1.00000
O2 O 0.23906 0.23906 0.99161 1.00000
F1 F 0.29745 0.70255 0.50000 1.00000
F2 F 0.70255 0.29745 0.50000 1.00000
F3 F 0.83395 0.83395 0.42360 1.00000
F4 F 0.16605 0.16605 0.57640 1.00000
F5 F 0.20212 0.56930 0.21477 1.00000
F6 F 0.56930 0.20212 0.21477 1.00000
F7 F 0.79788 0.43070 0.78523 1.00000
F8 F 0.43070 0.79788 0.78523 1.00000
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