Fe2O3F
Alexandria ALEXAlex-ID: agm005288685 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_115_spg31
FeOF3 Fe(O2F)2 Fe2O3
2023-05-05 07:25:44.889776
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288685).
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 agm005288685
data_agm005288685
_cell_length_a 2.96589
_cell_length_b 4.63479
_cell_length_c 9.41590
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 129.43340
_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 0.00000 0.46654 0.12134 1.00000
Fe2 Fe 0.00000 0.52895 0.61540 1.00000
Fe3 Fe 0.50000 0.02895 0.38460 1.00000
Fe4 Fe 0.50000 0.96654 0.87866 1.00000
O1 O 0.50000 0.72420 0.52843 1.00000
O2 O 0.50000 0.66976 0.03291 1.00000
O3 O 0.00000 0.79964 0.77780 1.00000
O4 O 0.00000 0.16976 0.96709 1.00000
O5 O 0.00000 0.22420 0.47157 1.00000
O6 O 0.50000 0.29964 0.22220 1.00000
F1 F 0.00000 0.81140 0.28512 1.00000
F2 F 0.50000 0.31140 0.71488 1.00000
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