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Fe2O3F

Alexandria ALEX

Alex-ID: agm005288685 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Fe2O3F
Alex-ID
agm005288685
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
129.43
ų
Cell a
2.9659
Å
Cell b
4.6348
Å
Cell c
9.4159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2O3F
Fe
4.00 · 33.3%
O
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2496
eV/atom
Formation energy
-1.6648
eV/atom
Corrected total energy
-86.4192
eV
Raw total energy
-71.2735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
4.0236
Total magnetisation
3.0508
μB

Additional Information

Prototype ID

AB2C3_115_spg31

Decomposition

FeOF3 Fe(O2F)2 Fe2O3

Computed at

2023-05-05 07:25:44.889776

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: agm005288685).

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 agm005288685
data_agm005288685
_cell_length_a     2.96589
_cell_length_b     4.63479
_cell_length_c     9.41590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.43340
_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 0.46654 0.12134 1.00000
  Fe2 Fe 0.00000 0.52895 0.61540 1.00000
  Fe3 Fe 0.50000 0.02895 0.38460 1.00000
  Fe4 Fe 0.50000 0.96654 0.87866 1.00000
  O1 O 0.50000 0.72420 0.52843 1.00000
  O2 O 0.50000 0.66976 0.03291 1.00000
  O3 O 0.00000 0.79964 0.77780 1.00000
  O4 O 0.00000 0.16976 0.96709 1.00000
  O5 O 0.00000 0.22420 0.47157 1.00000
  O6 O 0.50000 0.29964 0.22220 1.00000
  F1 F 0.00000 0.81140 0.28512 1.00000
  F2 F 0.50000 0.31140 0.71488 1.00000
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