Fe4OF8
Alexandria ALEXAlex-ID: agm097351671 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_807_spg44
FeF3 FeOF FeF2
2025-06-17 23:32:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097351671).
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 agm097351671
data_agm097351671
_cell_length_a 3.22036
_cell_length_b 8.16299
_cell_length_c 8.03778
_cell_angle_alpha 61.22311
_cell_angle_beta 97.39623
_cell_angle_gamma 93.22264
_cell_volume 183.65593
_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 0.00887 0.99330 0.00132 1.00000
Fe2 Fe 0.92920 0.52235 0.02892 1.00000
Fe3 Fe 0.54448 0.37540 0.65919 1.00000
Fe4 Fe 0.23114 0.84656 0.53794 1.00000
O1 O 0.48144 0.09037 0.87454 1.00000
F1 F 0.46333 0.39769 0.18200 1.00000
F2 F 0.98121 0.72395 0.09652 1.00000
F3 F 0.66312 0.67106 0.53867 1.00000
F4 F 0.77745 0.97221 0.57414 1.00000
F5 F 0.11352 0.98527 0.23984 1.00000
F6 F 0.01466 0.37969 0.51391 1.00000
F7 F 0.90597 0.37580 0.89804 1.00000
F8 F 0.38561 0.66634 0.85496 1.00000
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