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Fe2O2F3

Alexandria ALEX

Alex-ID: agm005237201 · Space group: C2/c (#15)

Basic Information

Formula
Fe2O2F3
Alex-ID
agm005237201
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
171.12
ų
Cell a
5.6577
Å
Cell b
5.6577
Å
Cell c
7.0118
Å
α angle
72.94
°
β angle
72.94
°
γ angle
53.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2O2F3
Fe
4.00 · 28.6%
O
4.00 · 28.6%
F
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-2.1309
eV/atom
Corrected total energy
-92.0388
eV
Raw total energy
-78.2977
eV

Electronic Structure

Indirect band gap
0.0177
eV
Direct band gap
0.0177
eV
DOS at Fermi level
1.9005
Total magnetisation
17.9997
μB

Additional Information

Prototype ID

A2B2C3_20_spg9

Decomposition

FeOF3 FeOF

Computed at

2023-05-06 18:09:24.229615

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: agm005237201).

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 agm005237201
data_agm005237201
_cell_length_a     5.65771
_cell_length_b     5.65771
_cell_length_c     7.01182
_cell_angle_alpha  72.94471
_cell_angle_beta   72.94471
_cell_angle_gamma  53.83869
_cell_volume       171.12429
_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 0.30151 0.30760 0.37879 1.00000
  Fe2 Fe 0.69240 0.69849 0.12121 1.00000
  Fe3 Fe 0.30760 0.30151 0.87879 1.00000
  Fe4 Fe 0.69849 0.69240 0.62121 1.00000
  O1 O 0.88125 0.54433 0.35963 1.00000
  O2 O 0.54433 0.88125 0.85963 1.00000
  O3 O 0.45567 0.11875 0.14037 1.00000
  O4 O 0.11875 0.45567 0.64037 1.00000
  F1 F 0.68656 0.06458 0.46681 1.00000
  F2 F 0.06458 0.68656 0.96681 1.00000
  F3 F 0.38684 0.61316 0.25000 1.00000
  F4 F 0.61316 0.38684 0.75000 1.00000
  F5 F 0.93542 0.31344 0.03319 1.00000
  F6 F 0.31344 0.93542 0.53319 1.00000
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