Fe4OF8
Alexandria ALEXAlex-ID: agm005233886 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_73_spg9
FeF3 FeOF FeF2
2023-05-11 04:56:11.877119
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233886).
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 agm005233886
data_agm005233886
_cell_length_a 5.35720
_cell_length_b 5.35720
_cell_length_c 14.74204
_cell_angle_alpha 89.09283
_cell_angle_beta 89.09283
_cell_angle_gamma 59.45418
_cell_volume 364.31480
_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 0.30627 0.36449 0.18447 1.00000
Fe2 Fe 0.28123 0.38066 0.47978 1.00000
Fe3 Fe 0.38066 0.28123 0.97978 1.00000
Fe4 Fe 0.36449 0.30627 0.68447 1.00000
Fe5 Fe 0.73610 0.60004 0.02653 1.00000
Fe6 Fe 0.60004 0.73610 0.52653 1.00000
Fe7 Fe 0.62728 0.70320 0.32527 1.00000
Fe8 Fe 0.70320 0.62728 0.82527 1.00000
O1 O 0.07801 0.53670 0.07164 1.00000
O2 O 0.53670 0.07801 0.57164 1.00000
F1 F 0.35710 0.66427 0.25698 1.00000
F2 F 0.31106 0.66148 0.57839 1.00000
F3 F 0.66148 0.31106 0.07839 1.00000
F4 F 0.01538 0.60125 0.75545 1.00000
F5 F 0.66427 0.35710 0.75698 1.00000
F6 F 0.60125 0.01538 0.25545 1.00000
F7 F 0.94351 0.42204 0.57484 1.00000
F8 F 0.69530 0.90612 0.91816 1.00000
F9 F 0.42204 0.94351 0.07484 1.00000
F10 F 0.90612 0.69530 0.41816 1.00000
F11 F 0.34822 0.98929 0.41288 1.00000
F12 F 0.42494 0.94435 0.75937 1.00000
F13 F 0.44697 0.60999 0.91929 1.00000
F14 F 0.98929 0.34822 0.91288 1.00000
F15 F 0.94435 0.42494 0.25937 1.00000
F16 F 0.60999 0.44697 0.41929 1.00000
