Fe4O3F5
Alexandria ALEXAlex-ID: agm005274202 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C5_411_spg2
FeOF FeF2
2024-10-10 23:54:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005274202).
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 agm005274202
data_agm005274202
_cell_length_a 4.76907
_cell_length_b 4.75863
_cell_length_c 12.52849
_cell_angle_alpha 91.08940
_cell_angle_beta 90.44006
_cell_angle_gamma 91.27071
_cell_volume 284.19350
_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 0.00000 0.00000 1.00000
Fe2 Fe 0.97244 0.96075 0.75916 1.00000
Fe3 Fe 0.00000 0.00000 0.50000 1.00000
Fe4 Fe 0.02756 0.03925 0.24084 1.00000
Fe5 Fe 0.47128 0.53573 0.86542 1.00000
Fe6 Fe 0.48585 0.48936 0.38923 1.00000
Fe7 Fe 0.52872 0.46427 0.13458 1.00000
Fe8 Fe 0.51415 0.51064 0.61077 1.00000
O1 O 0.82203 0.19767 0.12602 1.00000
O2 O 0.28800 0.28762 0.50453 1.00000
O3 O 0.32712 0.31114 0.25249 1.00000
O4 O 0.67288 0.68886 0.74751 1.00000
O5 O 0.71200 0.71238 0.49547 1.00000
O6 O 0.17797 0.80233 0.87398 1.00000
F1 F 0.77234 0.20598 0.86782 1.00000
F2 F 0.80409 0.18559 0.62972 1.00000
F3 F 0.81711 0.19639 0.37118 1.00000
F4 F 0.32167 0.31600 0.99951 1.00000
F5 F 0.27220 0.29104 0.75360 1.00000
F6 F 0.67833 0.68400 0.00049 1.00000
F7 F 0.72780 0.70896 0.24640 1.00000
F8 F 0.18289 0.80361 0.62882 1.00000
F9 F 0.19591 0.81441 0.37028 1.00000
F10 F 0.22766 0.79402 0.13218 1.00000
