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Fe3(OF2)2

Alexandria ALEX

Alex-ID: agm005283363 · Space group: C2 (#5)

Basic Information

Formula
Fe3(OF2)2
Alex-ID
agm005283363
Elements
3
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
217.81
ų
Cell a
5.7404
Å
Cell b
5.7404
Å
Cell c
7.5287
Å
α angle
71.78
°
β angle
71.78
°
γ angle
72.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(OF2)2
Fe
6.00 · 33.3%
O
4.00 · 22.2%
F
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-2.3430
eV/atom
Corrected total energy
-124.1467
eV
Raw total energy
-104.9395
eV

Electronic Structure

Indirect band gap
1.3135
eV
Direct band gap
1.3730
eV
DOS at Fermi level
-0.0024
Total magnetisation
28.0001
μB

Additional Information

Prototype ID

A2B3C4_21_spg5

Decomposition

FeOF FeF2

Computed at

2023-05-07 17:13:57.961348

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: agm005283363).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005283363
data_agm005283363
_cell_length_a     5.74041
_cell_length_b     5.74041
_cell_length_c     7.52865
_cell_angle_alpha  71.78034
_cell_angle_beta   71.78034
_cell_angle_gamma  72.20074
_cell_volume       217.80951
_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 0.29933 0.32449 0.15478 1.00000
  Fe2 Fe 0.69315 0.64546 0.31475 1.00000
  Fe3 Fe 0.35454 0.30685 0.68525 1.00000
  Fe4 Fe 0.67551 0.70067 0.84522 1.00000
  Fe5 Fe 0.98571 0.01429 0.50000 1.00000
  Fe6 Fe 0.98887 0.01113 0.00000 1.00000
  O1 O 0.76328 0.76851 0.04141 1.00000
  O2 O 0.23149 0.23672 0.95859 1.00000
  O3 O 0.62872 0.02129 0.67245 1.00000
  O4 O 0.97871 0.37128 0.32755 1.00000
  F1 F 0.38235 0.96957 0.32683 1.00000
  F2 F 0.03043 0.61765 0.67317 1.00000
  F3 F 0.11365 0.10792 0.69028 1.00000
  F4 F 0.43546 0.43735 0.37289 1.00000
  F5 F 0.56265 0.56454 0.62711 1.00000
  F6 F 0.89208 0.88635 0.30972 1.00000
  F7 F 0.30779 0.69221 0.00000 1.00000
  F8 F 0.67628 0.32372 0.00000 1.00000
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