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GaFeO3

Alexandria ALEX

Alex-ID: agm002302783 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
GaFeO3
Alex-ID
agm002302783
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
96.92
ų
Cell a
5.0030
Å
Cell b
5.0019
Å
Cell c
5.3236
Å
α angle
61.99
°
β angle
61.99
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFeO3
O
6.00 · 60.0%
Fe
2.00 · 20.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3336
eV/atom
Formation energy
-1.7199
eV/atom
Corrected total energy
-69.9319
eV
Raw total energy
-60.2522
eV

Electronic Structure

Indirect band gap
2.3894
eV
Direct band gap
2.4163
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0128
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Ga3FeO6 Fe2O3

Computed at

2019-01-09 03:35:49

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: agm002302783).

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 agm002302783
data_agm002302783
_cell_length_a     5.00296
_cell_length_b     5.00187
_cell_length_c     5.32357
_cell_angle_alpha  61.98680
_cell_angle_beta   61.99075
_cell_angle_gamma  59.98408
_cell_volume       96.91989
_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
  O1 O 0.44822 0.74279 0.75399 1.00000
  O2 O 0.74280 0.05502 0.75387 1.00000
  O3 O 0.94505 0.55186 0.24602 1.00000
  O4 O 0.05495 0.44814 0.75398 1.00000
  O5 O 0.25720 0.94498 0.24613 1.00000
  O6 O 0.55178 0.25721 0.24601 1.00000
  Fe1 Fe 0.34557 0.34564 0.96324 1.00000
  Fe2 Fe 0.65443 0.65436 0.03676 1.00000
  Ga1 Ga 0.13920 0.13918 0.58220 1.00000
  Ga2 Ga 0.86080 0.86082 0.41780 1.00000
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