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AlFeO3

Alexandria ALEX

Alex-ID: agm002302708 · Space group: R-3 (#148)

Basic Information

Formula
AlFeO3
Alex-ID
agm002302708
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
90.52
ų
Cell a
4.8722
Å
Cell b
4.8720
Å
Cell c
5.2253
Å
α angle
62.21
°
β angle
62.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFeO3
Fe
2.00 · 20.0%
O
6.00 · 60.0%
Al
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3252
eV/atom
Formation energy
-2.3040
eV/atom
Corrected total energy
-77.2054
eV
Raw total energy
-67.5256
eV

Electronic Structure

Indirect band gap
2.5595
eV
Direct band gap
2.6021
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0046
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Fe2O3 Al2O3

Computed at

2019-01-09 01:41:07

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: agm002302708).

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 agm002302708
data_agm002302708
_cell_length_a     4.87222
_cell_length_b     4.87199
_cell_length_c     5.22535
_cell_angle_alpha  62.21267
_cell_angle_beta   62.21307
_cell_angle_gamma  59.99700
_cell_volume       90.52470
_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 0.34760 0.34757 0.95722 1.00000
  Fe2 Fe 0.65240 0.65243 0.04278 1.00000
  O1 O 0.44477 0.75717 0.74421 1.00000
  O2 O 0.75715 0.05390 0.74415 1.00000
  O3 O 0.94620 0.55531 0.25572 1.00000
  O4 O 0.05380 0.44469 0.74428 1.00000
  O5 O 0.24285 0.94610 0.25585 1.00000
  O6 O 0.55523 0.24283 0.25579 1.00000
  Al1 Al 0.14680 0.14677 0.55963 1.00000
  Al2 Al 0.85320 0.85323 0.44037 1.00000
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