Fe5(OF4)2

Alexandria ALEX

Alex-ID: agm005279322 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Fe5(OF4)2

Alex-ID

agm005279322

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

366.15

Å³

Cell a

4.7859

Cell b

5.7298

Cell c

13.6126

α angle

78.82

β angle

89.23

γ angle

89.31

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

0.1932

eV/atom

Formation energy

-2.3541

eV/atom

Corrected total energy

-197.8106

Raw total energy

-167.6715

Electronic Structure

Indirect band gap

0.3768

Direct band gap

0.3944

DOS at Fermi level

1.3419

Total magnetisation

37.9437

μB

Additional Information

Prototype ID

A2B5C8_44_spg1

Decomposition

FeOF FeF2

Computed at

2024-10-13 03:57:33

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: agm005279322).

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 agm005279322
data_agm005279322
_cell_length_a     4.78588
_cell_length_b     5.72985
_cell_length_c     13.61259
_cell_angle_alpha  78.81526
_cell_angle_beta   89.23217
_cell_angle_gamma  89.30953
_cell_volume       366.14981
_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 0.47199 0.50463 0.99125 1.00000
  Fe2 Fe 0.52409 0.29150 0.59715 1.00000
  Fe3 Fe 0.48758 0.88799 0.80148 1.00000
  Fe4 Fe 0.52145 0.68000 0.39505 1.00000
  Fe5 Fe 0.51037 0.10257 0.20051 1.00000
  Fe6 Fe 0.99828 0.82300 0.59119 1.00000
  Fe7 Fe 0.97259 0.61419 0.20806 1.00000
  Fe8 Fe 0.01982 0.40426 0.80011 1.00000
  Fe9 Fe 0.98888 0.20891 0.40093 1.00000
  Fe10 Fe 0.97051 0.99768 0.01419 1.00000
  O1 O 0.79445 0.92860 0.13594 1.00000
  O2 O 0.80216 0.50459 0.34090 1.00000
  O3 O 0.82176 0.11046 0.53859 1.00000
  O4 O 0.30864 0.57482 0.86683 1.00000
  F1 F 0.81691 0.73035 0.72822 1.00000
  F2 F 0.78233 0.30288 0.94665 1.00000
  F3 F 0.70960 0.80171 0.94610 1.00000
  F4 F 0.72227 0.62200 0.54171 1.00000
  F5 F 0.71126 0.00490 0.33959 1.00000
  F6 F 0.67809 0.43478 0.12536 1.00000
  F7 F 0.69720 0.21130 0.74999 1.00000
  F8 F 0.29364 0.97712 0.66059 1.00000
  F9 F 0.30254 0.78537 0.25732 1.00000
  F10 F 0.27912 0.20272 0.05482 1.00000
  F11 F 0.31005 0.37906 0.45890 1.00000
  F12 F 0.17668 0.06507 0.87700 1.00000
  F13 F 0.20349 0.69709 0.05917 1.00000
  F14 F 0.21760 0.87286 0.46107 1.00000
  F15 F 0.20885 0.49847 0.65211 1.00000
  F16 F 0.19781 0.28114 0.25924 1.00000

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