Fe5(OF4)2

Alexandria ALEX

Alex-ID: agm005222915 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Fe5(OF4)2

Alex-ID

agm005222915

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

367.46

Å³

Cell a

4.7889

Cell b

7.9945

Cell c

10.7009

α angle

63.76

β angle

90.00

γ angle

90.00

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

0.0821

eV/atom

Formation energy

-2.4651

eV/atom

Corrected total energy

-201.1423

Raw total energy

-171.0031

Electronic Structure

Indirect band gap

0.0334

Direct band gap

0.0334

DOS at Fermi level

11.4728

Total magnetisation

44.0000

μB

Additional Information

Prototype ID

A2B5C8_2_spg1

Decomposition

FeOF FeF2

Computed at

2023-05-14 08:52:14.805245

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: agm005222915).

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 agm005222915
data_agm005222915
_cell_length_a     4.78893
_cell_length_b     7.99453
_cell_length_c     10.70095
_cell_angle_alpha  63.75550
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.45594
_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 0.52671 0.88473 0.90441 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.47329 0.11527 0.09559 1.00000
  Fe4 Fe 0.51325 0.70932 0.68206 1.00000
  Fe5 Fe 0.48675 0.29068 0.31794 1.00000
  Fe6 Fe 0.00000 0.50000 0.00000 1.00000
  Fe7 Fe 0.98675 0.70932 0.18206 1.00000
  Fe8 Fe 0.97329 0.88473 0.40441 1.00000
  Fe9 Fe 0.02671 0.11527 0.59559 1.00000
  Fe10 Fe 0.01325 0.29068 0.81794 1.00000
  O1 O 0.82381 0.70293 0.01799 1.00000
  O2 O 0.67619 0.70293 0.51799 1.00000
  O3 O 0.32381 0.29707 0.48201 1.00000
  O4 O 0.17619 0.29707 0.98201 1.00000
  F1 F 0.78927 0.51975 0.82385 1.00000
  F2 F 0.79571 0.92213 0.20826 1.00000
  F3 F 0.80606 0.12140 0.41979 1.00000
  F4 F 0.80123 0.32063 0.63693 1.00000
  F5 F 0.69394 0.12140 0.91979 1.00000
  F6 F 0.69877 0.32063 0.13693 1.00000
  F7 F 0.70429 0.92213 0.70826 1.00000
  F8 F 0.71073 0.51975 0.32385 1.00000
  F9 F 0.30606 0.87860 0.08021 1.00000
  F10 F 0.29571 0.07787 0.29174 1.00000
  F11 F 0.28927 0.48025 0.67615 1.00000
  F12 F 0.30123 0.67937 0.86307 1.00000
  F13 F 0.21073 0.48025 0.17615 1.00000
  F14 F 0.19877 0.67937 0.36307 1.00000
  F15 F 0.20429 0.07787 0.79174 1.00000
  F16 F 0.19394 0.87860 0.58021 1.00000

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