Fe5OF11
Alexandria ALEXAlex-ID: agm005240127 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C11_46_spg1
FeF3 FeOF FeF2
2023-05-07 18:31:19.202082
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240127).
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 agm005240127
data_agm005240127
_cell_length_a 5.36172
_cell_length_b 5.91988
_cell_length_c 9.43466
_cell_angle_alpha 111.87749
_cell_angle_beta 79.83855
_cell_angle_gamma 118.03237
_cell_volume 245.29429
_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 0.22127 0.32536 0.26333 1.00000
Fe2 Fe 0.47728 0.81033 0.16479 1.00000
Fe3 Fe 0.68787 0.99500 0.57676 1.00000
Fe4 Fe 0.92356 0.60155 0.62657 1.00000
Fe5 Fe 0.91528 0.54942 0.97431 1.00000
O1 O 0.87298 0.78131 0.52389 1.00000
F1 F 0.06692 0.52915 0.16856 1.00000
F2 F 0.86516 0.73046 0.84114 1.00000
F3 F 0.55756 0.27356 0.60816 1.00000
F4 F 0.45291 0.14594 0.27279 1.00000
F5 F 0.35446 0.78771 0.98320 1.00000
F6 F 0.33531 0.77853 0.66144 1.00000
F7 F 0.47203 0.76077 0.36466 1.00000
F8 F 0.51690 0.45854 0.08136 1.00000
F9 F 0.88710 0.96361 0.14788 1.00000
F10 F 0.99604 0.28674 0.46633 1.00000
F11 F 0.88501 0.24933 0.77403 1.00000
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