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FeBiO3

Alexandria ALEX

Alex-ID: agm005249233 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
FeBiO3
Alex-ID
agm005249233
Elements
3
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.02
ų
Cell a
9.8182
Å
Cell b
9.8182
Å
Cell c
5.6324
Å
α angle
73.27
°
β angle
73.27
°
γ angle
47.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBiO3
Fe
6.00 · 20.0%
Bi
6.00 · 20.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.7194
eV/atom
Corrected total energy
-214.8909
eV
Raw total energy
-185.8516
eV

Electronic Structure

Indirect band gap
1.6343
eV
Direct band gap
1.6399
eV
DOS at Fermi level
0.0000
Total magnetisation
29.9984
μB

Additional Information

Prototype ID

ABC3_9688_spg12

Decomposition

FeBiO3

Computed at

2023-05-14 08:16:40.067588

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: agm005249233).

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 agm005249233
data_agm005249233
_cell_length_a     9.81823
_cell_length_b     9.81823
_cell_length_c     5.63235
_cell_angle_alpha  73.27432
_cell_angle_beta   73.27432
_cell_angle_gamma  47.84213
_cell_volume       382.01716
_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 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.66465 0.16945 0.84196 1.00000
  Fe4 Fe 0.16945 0.66465 0.84196 1.00000
  Fe5 Fe 0.33535 0.83055 0.15804 1.00000
  Fe6 Fe 0.83055 0.33535 0.15804 1.00000
  Bi1 Bi 0.24729 0.24729 0.96654 1.00000
  Bi2 Bi 0.75271 0.75271 0.03346 1.00000
  Bi3 Bi 0.41697 0.41697 0.38646 1.00000
  Bi4 Bi 0.58303 0.58303 0.61354 1.00000
  Bi5 Bi 0.91515 0.91515 0.37634 1.00000
  Bi6 Bi 0.08485 0.08485 0.62366 1.00000
  O1 O 0.38443 0.38443 0.81643 1.00000
  O2 O 0.61557 0.61557 0.18357 1.00000
  O3 O 0.71452 0.28548 0.00000 1.00000
  O4 O 0.28548 0.71452 0.00000 1.00000
  O5 O 0.59924 0.04090 0.13176 1.00000
  O6 O 0.04090 0.59924 0.13176 1.00000
  O7 O 0.40076 0.95910 0.86824 1.00000
  O8 O 0.95910 0.40076 0.86824 1.00000
  O9 O 0.36194 0.94386 0.39824 1.00000
  O10 O 0.94386 0.36194 0.39824 1.00000
  O11 O 0.63806 0.05614 0.60176 1.00000
  O12 O 0.05614 0.63806 0.60176 1.00000
  O13 O 0.68205 0.31795 0.50000 1.00000
  O14 O 0.31795 0.68205 0.50000 1.00000
  O15 O 0.94339 0.94339 0.74522 1.00000
  O16 O 0.05661 0.05661 0.25478 1.00000
  O17 O 0.27241 0.27241 0.53629 1.00000
  O18 O 0.72759 0.72759 0.46371 1.00000
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