Fe4O5F3
Alexandria ALEXAlex-ID: agm005245877 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C5_33_spg12
FeOF3 FeOF Fe2O3
2023-05-10 01:06:29.289181
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245877).
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 agm005245877
data_agm005245877
_cell_length_a 5.61248
_cell_length_b 5.61248
_cell_length_c 9.37092
_cell_angle_alpha 88.60251
_cell_angle_beta 88.60251
_cell_angle_gamma 65.99952
_cell_volume 269.54803
_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 0.03110 0.03110 0.25432 1.00000
Fe2 Fe 0.96890 0.96890 0.74568 1.00000
Fe3 Fe 0.00000 0.50000 0.50000 1.00000
Fe4 Fe 0.50000 0.00000 0.50000 1.00000
Fe5 Fe 0.00000 0.50000 0.00000 1.00000
Fe6 Fe 0.50000 0.00000 0.00000 1.00000
Fe7 Fe 0.48721 0.48721 0.73157 1.00000
Fe8 Fe 0.51279 0.51279 0.26843 1.00000
O1 O 0.83914 0.83914 0.90664 1.00000
O2 O 0.65563 0.65563 0.09970 1.00000
O3 O 0.65503 0.65503 0.59584 1.00000
O4 O 0.85482 0.35353 0.35366 1.00000
O5 O 0.35353 0.85482 0.35366 1.00000
O6 O 0.64647 0.14518 0.64634 1.00000
O7 O 0.14518 0.64647 0.64634 1.00000
O8 O 0.34497 0.34497 0.40416 1.00000
O9 O 0.34437 0.34437 0.90030 1.00000
O10 O 0.16086 0.16086 0.09336 1.00000
F1 F 0.85425 0.85425 0.39206 1.00000
F2 F 0.33605 0.84237 0.84428 1.00000
F3 F 0.84237 0.33605 0.84428 1.00000
F4 F 0.66395 0.15763 0.15572 1.00000
F5 F 0.15763 0.66395 0.15572 1.00000
F6 F 0.14575 0.14575 0.60794 1.00000
