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Fe4O5F3

Alexandria ALEX

Alex-ID: agm005259649 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Fe4O5F3
Alex-ID
agm005259649
Elements
3
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
271.65
ų
Cell a
6.0079
Å
Cell b
6.3526
Å
Cell c
7.1176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4O5F3
Fe
8.00 · 33.3%
O
10.00 · 41.7%
F
6.00 · 25.0%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-1.9625
eV/atom
Corrected total energy
-172.9062
eV
Raw total energy
-144.0193
eV

Electronic Structure

Indirect band gap
0.1316
eV
Direct band gap
0.3162
eV
DOS at Fermi level
2.8020
Total magnetisation
33.9819
μB

Additional Information

Prototype ID

A3B4C5_36_spg59

Decomposition

FeOF3 FeOF Fe2O3

Computed at

2023-05-10 01:27:40.495687

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: agm005259649).

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 agm005259649
data_agm005259649
_cell_length_a     6.00793
_cell_length_b     6.35260
_cell_length_c     7.11759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.64992
_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 0.75879 0.00000 0.73912 1.00000
  Fe2 Fe 0.24121 0.00000 0.73912 1.00000
  Fe3 Fe 0.50000 0.50000 0.72112 1.00000
  Fe4 Fe 0.00000 0.50000 0.75800 1.00000
  Fe5 Fe 0.50000 0.00000 0.24200 1.00000
  Fe6 Fe 0.00000 0.00000 0.27888 1.00000
  Fe7 Fe 0.25879 0.50000 0.26088 1.00000
  Fe8 Fe 0.74121 0.50000 0.26088 1.00000
  O1 O 0.00000 0.00000 0.56226 1.00000
  O2 O 0.74619 0.69161 0.75019 1.00000
  O3 O 0.25381 0.69161 0.75019 1.00000
  O4 O 0.75381 0.80839 0.24981 1.00000
  O5 O 0.24619 0.80839 0.24981 1.00000
  O6 O 0.74619 0.30839 0.75019 1.00000
  O7 O 0.25381 0.30839 0.75019 1.00000
  O8 O 0.50000 0.50000 0.43774 1.00000
  O9 O 0.75381 0.19161 0.24981 1.00000
  O10 O 0.24619 0.19161 0.24981 1.00000
  F1 F 0.50000 0.00000 0.55756 1.00000
  F2 F 0.50000 0.00000 0.92894 1.00000
  F3 F 0.00000 0.00000 0.93707 1.00000
  F4 F 0.00000 0.50000 0.44244 1.00000
  F5 F 0.00000 0.50000 0.07106 1.00000
  F6 F 0.50000 0.50000 0.06293 1.00000
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