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FeO3

Alexandria ALEX

Alex-ID: agm005492513 · Space group: C2/m (#12)

Basic Information

Formula
FeO3
Alex-ID
agm005492513
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.63
ų
Cell a
8.8427
Å
Cell b
8.8427
Å
Cell c
5.7471
Å
α angle
79.05
°
β angle
79.05
°
γ angle
18.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeO3
Fe
2.00 · 25.0%
O
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-1.0769
eV/atom
Corrected total energy
-55.2897
eV
Raw total energy
-45.6100
eV

Electronic Structure

Indirect band gap
0.4530
eV
Direct band gap
0.9176
eV
DOS at Fermi level
0.0715
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB3_1855_spg12

Decomposition

FeO4 Fe2O3

Computed at

2023-03-20 12:08:37.046867

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: agm005492513).

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 agm005492513
data_agm005492513
_cell_length_a     8.84265
_cell_length_b     8.84265
_cell_length_c     5.74708
_cell_angle_alpha  79.04940
_cell_angle_beta   79.04940
_cell_angle_gamma  18.45955
_cell_volume       139.62900
_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 0.80340 0.80340 0.30632 1.00000
  Fe2 Fe 0.19660 0.19660 0.69368 1.00000
  O1 O 0.31750 0.31750 0.09686 1.00000
  O2 O 0.68760 0.68760 0.47393 1.00000
  O3 O 0.68250 0.68250 0.90314 1.00000
  O4 O 0.01079 0.01079 0.89147 1.00000
  O5 O 0.98921 0.98921 0.10853 1.00000
  O6 O 0.31240 0.31240 0.52607 1.00000
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