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AlFeO3

Alexandria ALEX

Alex-ID: agm005266162 · Space group: C2/m (#12)

Basic Information

Formula
AlFeO3
Alex-ID
agm005266162
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.44
ų
Cell a
4.9311
Å
Cell b
4.9172
Å
Cell c
8.2101
Å
α angle
92.88
°
β angle
87.17
°
γ angle
92.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFeO3
Al
4.00 · 20.0%
Fe
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
-2.4428
eV/atom
Corrected total energy
-157.1872
eV
Raw total energy
-137.8277
eV

Electronic Structure

Indirect band gap
0.3969
eV
Direct band gap
0.4187
eV
DOS at Fermi level
0.0149
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC3_9686_spg12

Decomposition

Fe2O3 Al2O3

Computed at

2023-05-08 10:03:43.305340

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: agm005266162).

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 agm005266162
data_agm005266162
_cell_length_a     4.93109
_cell_length_b     4.91722
_cell_length_c     8.21006
_cell_angle_alpha  92.87614
_cell_angle_beta   87.17430
_cell_angle_gamma  92.30712
_cell_volume       198.43612
_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
  Al1 Al 0.98367 0.01832 0.29536 1.00000
  Al2 Al 0.51743 0.48238 0.79922 1.00000
  Al3 Al 0.48257 0.51762 0.20078 1.00000
  Al4 Al 0.01633 0.98168 0.70464 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
  O1 O 0.75060 0.69039 0.66522 1.00000
  O2 O 0.16245 0.83339 0.48783 1.00000
  O3 O 0.79536 0.20672 0.84062 1.00000
  O4 O 0.32711 0.32649 0.00027 1.00000
  O5 O 0.24940 0.30961 0.33478 1.00000
  O6 O 0.83755 0.16661 0.51217 1.00000
  O7 O 0.20464 0.79328 0.15938 1.00000
  O8 O 0.67289 0.67351 0.99973 1.00000
  O9 O 0.23606 0.75842 0.82870 1.00000
  O10 O 0.68267 0.76180 0.33325 1.00000
  O11 O 0.31733 0.23820 0.66675 1.00000
  O12 O 0.76394 0.24158 0.17130 1.00000
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