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Fe3(OF2)2

Alexandria ALEX

Alex-ID: agm005523902 · Space group: P2_1/c (#14)

Basic Information

Formula
Fe3(OF2)2
Alex-ID
agm005523902
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
229.86
ų
Cell a
5.0124
Å
Cell b
5.8597
Å
Cell c
7.8989
Å
α angle
82.22
°
β angle
90.00
°
γ angle
90.00
°

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
0.0720
eV/atom
Formation energy
-2.3496
eV/atom
Corrected total energy
-124.2667
eV
Raw total energy
-105.0595
eV

Electronic Structure

Indirect band gap
1.4395
eV
Direct band gap
1.4506
eV
DOS at Fermi level
-0.0001
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

A2B3C4_20_spg2

Decomposition

FeOF FeF2

Computed at

2023-08-11 04:46:44

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: agm005523902).

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 agm005523902
data_agm005523902
_cell_length_a     5.01244
_cell_length_b     5.85970
_cell_length_c     7.89893
_cell_angle_alpha  82.21633
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.86490
_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 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.43713 0.87224 0.68555 1.00000
  Fe3 Fe 0.56287 0.12776 0.31445 1.00000
  Fe4 Fe 0.00000 0.00000 0.00000 1.00000
  Fe5 Fe 0.93713 0.62776 0.31445 1.00000
  Fe6 Fe 0.06287 0.37224 0.68555 1.00000
  O1 O 0.80846 0.92861 0.23076 1.00000
  O2 O 0.69154 0.42861 0.23076 1.00000
  O3 O 0.30846 0.57139 0.76924 1.00000
  O4 O 0.19154 0.07139 0.76924 1.00000
  F1 F 0.80757 0.32074 0.87974 1.00000
  F2 F 0.81945 0.61711 0.55866 1.00000
  F3 F 0.68055 0.11711 0.55866 1.00000
  F4 F 0.69243 0.82074 0.87974 1.00000
  F5 F 0.30757 0.17926 0.12026 1.00000
  F6 F 0.31945 0.88289 0.44134 1.00000
  F7 F 0.18055 0.38289 0.44134 1.00000
  F8 F 0.19243 0.67926 0.12026 1.00000
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