FeOF
Alexandria ALEXAlex-ID: agm005226473 · Space group: Pm (#6)
Basic Information
Formula
FeOF
Alex-ID
agm005226473
Elements
3
Sites
54
Space group
Pm (#6)
Crystal system
monoclinic
Volume
608.74
ų
Cell a
3.0631
Å
Cell b
14.0632
Å
Cell c
14.1314
Å
α angle
89.87
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeOF
Fe
18.00 · 33.3%
O
18.00 · 33.3%
F
18.00 · 33.3%
Energy & Stability
Energy above hull
0.1468
eV/atom
Formation energy
-2.1177
eV/atom
Corrected total energy
-381.5003
eV
Raw total energy
-319.6651
eV
Electronic Structure
Indirect band gap
0.0546
eV
Direct band gap
0.1682
eV
DOS at Fermi level
3.1107
Total magnetisation
13.6476
μB
Additional Information
Prototype ID
ABC_14582_spg6
Decomposition
FeOF
Computed at
2024-10-09 17:52:26
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226473).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005226473
data_agm005226473
_cell_length_a 3.06314
_cell_length_b 14.06321
_cell_length_c 14.13137
_cell_angle_alpha 89.86960
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 608.74391
_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 0.00000 0.98669 0.00205 1.00000
Fe2 Fe 0.00000 0.00049 0.33508 1.00000
Fe3 Fe 0.00000 0.98563 0.66059 1.00000
Fe4 Fe 0.50000 0.83152 0.15232 1.00000
Fe5 Fe 0.50000 0.84864 0.49335 1.00000
Fe6 Fe 0.50000 0.84961 0.83184 1.00000
Fe7 Fe 0.00000 0.65882 0.00638 1.00000
Fe8 Fe 0.00000 0.65587 0.33278 1.00000
Fe9 Fe 0.00000 0.65511 0.66512 1.00000
Fe10 Fe 0.50000 0.51451 0.49807 1.00000
Fe11 Fe 0.50000 0.51381 0.16750 1.00000
Fe12 Fe 0.50000 0.51753 0.83570 1.00000
Fe13 Fe 0.00000 0.32306 0.99915 1.00000
Fe14 Fe 0.00000 0.31642 0.32762 1.00000
Fe15 Fe 0.00000 0.32422 0.66879 1.00000
Fe16 Fe 0.50000 0.15900 0.18135 1.00000
Fe17 Fe 0.50000 0.18252 0.50160 1.00000
Fe18 Fe 0.50000 0.17849 0.83426 1.00000
O1 O 0.50000 0.93732 0.59167 1.00000
O2 O 0.50000 0.93653 0.93570 1.00000
O3 O 0.00000 0.90150 0.10508 1.00000
O4 O 0.00000 0.89789 0.42815 1.00000
O5 O 0.00000 0.90142 0.76462 1.00000
O6 O 0.50000 0.72885 0.06553 1.00000
O7 O 0.50000 0.60352 0.26779 1.00000
O8 O 0.50000 0.60418 0.59860 1.00000
O9 O 0.50000 0.60229 0.93670 1.00000
O10 O 0.00000 0.55631 0.09986 1.00000
O11 O 0.00000 0.56496 0.43258 1.00000
O12 O 0.00000 0.56660 0.76768 1.00000
O13 O 0.50000 0.26163 0.26263 1.00000
O14 O 0.50000 0.27188 0.60472 1.00000
O15 O 0.50000 0.26601 0.94195 1.00000
O16 O 0.00000 0.23154 0.43487 1.00000
O17 O 0.00000 0.23402 0.77334 1.00000
O18 O 0.00000 0.09562 0.23223 1.00000
F1 F 0.50000 0.93128 0.26792 1.00000
F2 F 0.00000 0.77075 0.23716 1.00000
F3 F 0.00000 0.77650 0.55967 1.00000
F4 F 0.00000 0.76966 0.89206 1.00000
F5 F 0.50000 0.73561 0.72769 1.00000
F6 F 0.50000 0.73623 0.40057 1.00000
F7 F 0.00000 0.43001 0.23353 1.00000
F8 F 0.00000 0.43542 0.56584 1.00000
F9 F 0.00000 0.42933 0.90349 1.00000
F10 F 0.50000 0.38756 0.06643 1.00000
F11 F 0.50000 0.39618 0.39456 1.00000
F12 F 0.50000 0.40212 0.73532 1.00000
F13 F 0.00000 0.22719 0.10494 1.00000
F14 F 0.00000 0.10419 0.56858 1.00000
F15 F 0.00000 0.10044 0.90119 1.00000
F16 F 0.50000 0.07046 0.06818 1.00000
F17 F 0.50000 0.06663 0.40570 1.00000
F18 F 0.50000 0.06645 0.72992 1.00000
