Fe4OF7
Alexandria ALEXAlex-ID: agm005282377 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C7_12_spg44
FeOF FeF2
2024-10-09 09:22:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282377).
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
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# CIF generated by HEAS from Alexandria entry agm005282377
data_agm005282377
_cell_length_a 5.81123
_cell_length_b 5.81123
_cell_length_c 4.86848
_cell_angle_alpha 88.26675
_cell_angle_beta 88.26675
_cell_angle_gamma 67.48058
_cell_volume 151.77327
_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 0.51643 0.51643 0.47373 1.00000
Fe2 Fe 0.99751 0.99751 0.49681 1.00000
Fe3 Fe 0.50204 0.99056 0.00812 1.00000
Fe4 Fe 0.99056 0.50204 0.00812 1.00000
O1 O 0.65616 0.65616 0.20408 1.00000
F1 F 0.14209 0.14209 0.19250 1.00000
F2 F 0.17456 0.63359 0.31595 1.00000
F3 F 0.63359 0.17456 0.31595 1.00000
F4 F 0.82883 0.35605 0.69019 1.00000
F5 F 0.35605 0.82883 0.69019 1.00000
F6 F 0.85659 0.85659 0.80253 1.00000
F7 F 0.34558 0.34558 0.80183 1.00000
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