Fe4O7F
Alexandria ALEXAlex-ID: agm005239019 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C7_9_spg38
FeOF3 Fe(O2F)2 Fe2O3
2023-05-05 08:03:39.394958
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239019).
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 agm005239019
data_agm005239019
_cell_length_a 4.61634
_cell_length_b 4.61634
_cell_length_c 6.02449
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 91.85982
_cell_volume 128.31785
_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 0.00806 0.99194 0.25817 1.00000
Fe2 Fe 0.00806 0.99194 0.74183 1.00000
Fe3 Fe 0.50525 0.49475 0.50000 1.00000
Fe4 Fe 0.48113 0.51887 0.00000 1.00000
O1 O 0.20314 0.79686 0.50000 1.00000
O2 O 0.18235 0.81765 0.00000 1.00000
O3 O 0.30666 0.30681 0.24721 1.00000
O4 O 0.30666 0.30681 0.75279 1.00000
O5 O 0.69319 0.69334 0.24721 1.00000
O6 O 0.69319 0.69334 0.75279 1.00000
O7 O 0.81305 0.18695 0.50000 1.00000
F1 F 0.79925 0.20075 0.00000 1.00000
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