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Fe4O3F5

Alexandria ALEX

Alex-ID: agm005282859 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Fe4O3F5
Alex-ID
agm005282859
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
283.42
ų
Cell a
4.7897
Å
Cell b
4.7897
Å
Cell c
12.3871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4O3F5
Fe
8.00 · 33.3%
O
6.00 · 25.0%
F
10.00 · 41.7%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-2.3196
eV/atom
Corrected total energy
-167.3274
eV
Raw total energy
-141.2496
eV

Electronic Structure

Indirect band gap
1.4938
eV
Direct band gap
1.5481
eV
DOS at Fermi level
-0.0002
Total magnetisation
38.0253
μB

Additional Information

Prototype ID

A3B4C5_7_spg63

Decomposition

FeOF FeF2

Computed at

2023-05-09 22:59:56.917745

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: agm005282859).

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 agm005282859
data_agm005282859
_cell_length_a     4.78965
_cell_length_b     4.78965
_cell_length_c     12.38705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.16144
_cell_volume       283.41963
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.97233 0.97233 0.25000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.02767 0.02767 0.75000 1.00000
  Fe5 Fe 0.50878 0.50878 0.11888 1.00000
  Fe6 Fe 0.49122 0.49122 0.61888 1.00000
  Fe7 Fe 0.49122 0.49122 0.88112 1.00000
  Fe8 Fe 0.50878 0.50878 0.38112 1.00000
  O1 O 0.29837 0.29837 0.00255 1.00000
  O2 O 0.29837 0.29837 0.49745 1.00000
  O3 O 0.32996 0.32996 0.75000 1.00000
  O4 O 0.70163 0.70163 0.99745 1.00000
  O5 O 0.67004 0.67004 0.25000 1.00000
  O6 O 0.70163 0.70163 0.50255 1.00000
  F1 F 0.19540 0.79490 0.11972 1.00000
  F2 F 0.20510 0.80460 0.88028 1.00000
  F3 F 0.19540 0.79490 0.38028 1.00000
  F4 F 0.20510 0.80460 0.61972 1.00000
  F5 F 0.28631 0.28631 0.25000 1.00000
  F6 F 0.71369 0.71369 0.75000 1.00000
  F7 F 0.79490 0.19540 0.38028 1.00000
  F8 F 0.80460 0.20510 0.61972 1.00000
  F9 F 0.79490 0.19540 0.11972 1.00000
  F10 F 0.80460 0.20510 0.88028 1.00000
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