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Fe(OF4)2

Alexandria ALEX

Alex-ID: agm005994162 · Space group: C2/m (#12)

Basic Information

Formula
Fe(OF4)2
Alex-ID
agm005994162
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.87
ų
Cell a
5.4350
Å
Cell b
5.7457
Å
Cell c
5.7457
Å
α angle
67.72
°
β angle
87.90
°
γ angle
87.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(OF4)2
Fe
1.00 · 9.1%
O
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2193
eV/atom
Formation energy
-1.1531
eV/atom
Corrected total energy
-42.4276
eV
Raw total energy
-38.2900
eV

Electronic Structure

Indirect band gap
0.7710
eV
Direct band gap
0.7943
eV
DOS at Fermi level
-0.1809
Total magnetisation
7.9791
μB

Additional Information

Prototype ID

AB2C8_815_spg12

Decomposition

FeF3 OF6 OF

Computed at

2023-09-28 03:21:08

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: agm005994162).

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 agm005994162
data_agm005994162
_cell_length_a     5.43504
_cell_length_b     5.74568
_cell_length_c     5.74568
_cell_angle_alpha  67.72144
_cell_angle_beta   87.90148
_cell_angle_gamma  87.90150
_cell_volume       165.87098
_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 0.00000 0.00000 1.00000
  O1 O 0.35713 0.22450 0.22450 1.00000
  O2 O 0.64287 0.77550 0.77550 1.00000
  F1 F 0.79797 0.13094 0.70631 1.00000
  F2 F 0.20203 0.29369 0.86906 1.00000
  F3 F 0.80672 0.15479 0.15479 1.00000
  F4 F 0.19328 0.84521 0.84521 1.00000
  F5 F 0.79797 0.70631 0.13094 1.00000
  F6 F 0.20203 0.86906 0.29369 1.00000
  F7 F 0.24193 0.35120 0.35120 1.00000
  F8 F 0.75807 0.64880 0.64880 1.00000
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