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Fe3(OF3)2

Alexandria ALEX

Alex-ID: agm005228178 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Fe3(OF3)2
Alex-ID
agm005228178
Elements
3
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
267.60
ų
Cell a
4.7697
Å
Cell b
5.6362
Å
Cell c
9.9781
Å
α angle
86.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(OF3)2
Fe
6.00 · 27.3%
O
4.00 · 18.2%
F
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-2.3297
eV/atom
Corrected total energy
-138.9086
eV
Raw total energy
-119.7015
eV

Electronic Structure

Indirect band gap
0.2657
eV
Direct band gap
0.2710
eV
DOS at Fermi level
0.4388
Total magnetisation
27.9874
μB

Additional Information

Prototype ID

A2B3C6_10_spg2

Decomposition

FeOF3 FeF3 FeOF

Computed at

2023-05-09 03:44:40.246284

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: agm005228178).

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 agm005228178
data_agm005228178
_cell_length_a     4.76971
_cell_length_b     5.63616
_cell_length_c     9.97815
_cell_angle_alpha  86.02999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.59740
_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 0.50000 0.50000 1.00000
  Fe2 Fe 0.52363 0.25574 0.74003 1.00000
  Fe3 Fe 0.02363 0.74426 0.75997 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
  Fe5 Fe 0.97637 0.25574 0.24003 1.00000
  Fe6 Fe 0.47637 0.74426 0.25997 1.00000
  O1 O 0.82342 0.48009 0.66998 1.00000
  O2 O 0.32342 0.51991 0.83002 1.00000
  O3 O 0.67658 0.48009 0.16998 1.00000
  O4 O 0.17658 0.51991 0.33002 1.00000
  F1 F 0.30689 0.29616 0.57532 1.00000
  F2 F 0.18748 0.76503 0.57377 1.00000
  F3 F 0.74211 0.98272 0.69202 1.00000
  F4 F 0.24211 0.01728 0.80798 1.00000
  F5 F 0.68748 0.23497 0.92623 1.00000
  F6 F 0.80689 0.70384 0.92468 1.00000
  F7 F 0.19311 0.29616 0.07532 1.00000
  F8 F 0.31252 0.76503 0.07377 1.00000
  F9 F 0.75789 0.98272 0.19202 1.00000
  F10 F 0.25789 0.01728 0.30798 1.00000
  F11 F 0.81252 0.23497 0.42623 1.00000
  F12 F 0.69311 0.70384 0.42468 1.00000
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