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Fe2O3

Alexandria ALEX

Alex-ID: agm005240240 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe2O3
Alex-ID
agm005240240
Elements
2
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.55
ų
Cell a
14.9190
Å
Cell b
5.3501
Å
Cell c
7.9245
Å
α angle
132.53
°
β angle
160.28
°
γ angle
44.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2O3
Fe
4.00 · 40.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-1.7347
eV/atom
Corrected total energy
-80.9474
eV
Raw total energy
-65.8017
eV

Electronic Structure

Indirect band gap
1.6764
eV
Direct band gap
1.6768
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

A2B3_4059_spg8

Decomposition

Fe2O3

Computed at

2024-10-10 22:00:50

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: agm005240240).

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 agm005240240
data_agm005240240
_cell_length_a     14.91901
_cell_length_b     5.35010
_cell_length_c     7.92448
_cell_angle_alpha  132.53330
_cell_angle_beta   160.27513
_cell_angle_gamma  44.09747
_cell_volume       148.55489
_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 0.57506 0.10008 0.50035 1.00000
  Fe2 Fe 0.42494 0.89992 0.49965 1.00000
  Fe3 Fe 0.07471 0.60008 0.49965 1.00000
  Fe4 Fe 0.92529 0.39992 0.50035 1.00000
  O1 O 0.25025 0.99964 0.00014 1.00000
  O2 O 0.24897 0.25000 0.49794 1.00000
  O3 O 0.74989 0.50036 0.00014 1.00000
  O4 O 0.74975 0.00036 0.99986 1.00000
  O5 O 0.75103 0.75000 0.50206 1.00000
  O6 O 0.25011 0.49964 0.99986 1.00000
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