Fe5(OF4)2

Alexandria ALEX

Alex-ID: agm005234777 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Fe5(OF4)2

Alex-ID

agm005234777

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

359.34

Å³

Cell a

4.7708

Cell b

5.7165

Cell c

13.4572

α angle

78.29

β angle

89.31

γ angle

89.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe5(OF4)2

10.00 · 33.3%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.3203

eV/atom

Formation energy

-2.2270

eV/atom

Corrected total energy

-193.9978

Raw total energy

-163.8587

Electronic Structure

Indirect band gap

1.2049

Direct band gap

1.2053

DOS at Fermi level

-0.0063

Total magnetisation

-28.0027

μB

Additional Information

Prototype ID

A2B5C8_4_spg2

Decomposition

FeOF FeF2

Computed at

2023-05-14 13:58:17.847129

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: agm005234777).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005234777
data_agm005234777
_cell_length_a     4.77080
_cell_length_b     5.71650
_cell_length_c     13.45719
_cell_angle_alpha  78.28937
_cell_angle_beta   89.30922
_cell_angle_gamma  89.61184
_cell_volume       359.33944
_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 0.50208 0.48852 0.00165 1.00000
  Fe2 Fe 0.49487 0.72666 0.39237 1.00000
  Fe3 Fe 0.49026 0.10792 0.20274 1.00000
  Fe4 Fe 0.50194 0.31931 0.60344 1.00000
  Fe5 Fe 0.50499 0.87895 0.80334 1.00000
  Fe6 Fe 0.02175 0.19565 0.39660 1.00000
  Fe7 Fe 0.94508 0.41217 0.79136 1.00000
  Fe8 Fe 0.03175 0.57929 0.19564 1.00000
  Fe9 Fe 0.98389 0.79891 0.60166 1.00000
  Fe10 Fe 0.00419 0.99929 0.00203 1.00000
  O1 O 0.79426 0.49211 0.66113 1.00000
  O2 O 0.69751 0.56015 0.87491 1.00000
  O3 O 0.31743 0.01601 0.33242 1.00000
  O4 O 0.31879 0.39547 0.13720 1.00000
  F1 F 0.79704 0.27030 0.25799 1.00000
  F2 F 0.79871 0.08197 0.86056 1.00000
  F3 F 0.80078 0.67275 0.06392 1.00000
  F4 F 0.80002 0.88838 0.45451 1.00000
  F5 F 0.69859 0.17039 0.06728 1.00000
  F6 F 0.69875 0.41347 0.44631 1.00000
  F7 F 0.68314 0.99287 0.65975 1.00000
  F8 F 0.70667 0.78598 0.25662 1.00000
  F9 F 0.27746 0.21793 0.74829 1.00000
  F10 F 0.30525 0.80270 0.95254 1.00000
  F11 F 0.30836 0.64029 0.52789 1.00000
  F12 F 0.22284 0.91602 0.14214 1.00000
  F13 F 0.20113 0.31883 0.93892 1.00000
  F14 F 0.19327 0.12466 0.54196 1.00000
  F15 F 0.21341 0.51965 0.33908 1.00000
  F16 F 0.18579 0.71341 0.74574 1.00000

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