FeOF
Alexandria ALEXAlex-ID: agm005253223 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_502_spg14
FeOF
2023-05-06 00:47:30.994012
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005253223).
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 agm005253223
data_agm005253223
_cell_length_a 4.78318
_cell_length_b 5.67202
_cell_length_c 5.69973
_cell_angle_alpha 65.55698
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 140.77590
_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 0.47860 0.72017 0.75165 1.00000
Fe2 Fe 0.52140 0.27983 0.24835 1.00000
Fe3 Fe 0.97860 0.27983 0.74835 1.00000
Fe4 Fe 0.02140 0.72017 0.25165 1.00000
O1 O 0.19307 0.59967 0.58984 1.00000
O2 O 0.30693 0.59967 0.08984 1.00000
O3 O 0.69307 0.40033 0.91016 1.00000
O4 O 0.80693 0.40033 0.41016 1.00000
F1 F 0.18892 0.09311 0.10152 1.00000
F2 F 0.31108 0.09311 0.60152 1.00000
F3 F 0.68892 0.90689 0.39848 1.00000
F4 F 0.81108 0.90689 0.89848 1.00000
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