Fe5(O4F)2

Alexandria ALEX

Alex-ID: agm005226907 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Fe5(O4F)2

Alex-ID

agm005226907

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

320.42

Å³

Cell a

4.6085

Cell b

5.4911

Cell c

12.9276

α angle

78.37

β angle

90.04

γ angle

89.75

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe5(O4F)2

10.00 · 33.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.1535

eV/atom

Formation energy

-1.6889

eV/atom

Corrected total energy

-220.3084

Raw total energy

-181.7417

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0099

DOS at Fermi level

8.4976

Total magnetisation

40.0519

μB

Additional Information

Prototype ID

A2B5C8_4_spg2

Decomposition

FeOF3 Fe(O2F)2 Fe2O3

Computed at

2023-05-15 06:14:50.756917

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: agm005226907).

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 agm005226907
data_agm005226907
_cell_length_a     4.60845
_cell_length_b     5.49107
_cell_length_c     12.92758
_cell_angle_alpha  78.37021
_cell_angle_beta   90.03504
_cell_angle_gamma  89.75476
_cell_volume       320.41757
_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 0.51256 0.11511 0.59465 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.47405 0.30991 0.79017 1.00000
  Fe4 Fe 0.52595 0.69009 0.20983 1.00000
  Fe5 Fe 0.48744 0.88489 0.40535 1.00000
  Fe6 Fe 0.00000 0.00000 0.00000 1.00000
  Fe7 Fe 0.01521 0.40678 0.40221 1.00000
  Fe8 Fe 0.97849 0.79485 0.80443 1.00000
  Fe9 Fe 0.02151 0.20515 0.19557 1.00000
  Fe10 Fe 0.98479 0.59322 0.59779 1.00000
  O1 O 0.18833 0.05056 0.86490 1.00000
  O2 O 0.18737 0.64714 0.46524 1.00000
  O3 O 0.20303 0.45316 0.26504 1.00000
  O4 O 0.20566 0.24990 0.05564 1.00000
  O5 O 0.28506 0.35665 0.65427 1.00000
  O6 O 0.32042 0.95054 0.26543 1.00000
  O7 O 0.30763 0.15488 0.46059 1.00000
  O8 O 0.30182 0.55626 0.86027 1.00000
  O9 O 0.71494 0.64335 0.34573 1.00000
  O10 O 0.67958 0.04946 0.73457 1.00000
  O11 O 0.69237 0.84512 0.53941 1.00000
  O12 O 0.69818 0.44374 0.13973 1.00000
  O13 O 0.79697 0.54684 0.73496 1.00000
  O14 O 0.81263 0.35286 0.53476 1.00000
  O15 O 0.81167 0.94944 0.13510 1.00000
  O16 O 0.79434 0.75010 0.94436 1.00000
  F1 F 0.18621 0.85355 0.65858 1.00000
  F2 F 0.29912 0.74937 0.06794 1.00000
  F3 F 0.70088 0.25063 0.93206 1.00000
  F4 F 0.81379 0.14645 0.34142 1.00000

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