Navigation

HEAS Data Platform · Materials Science Database

Fe4Bi2O9

Alexandria ALEX

Alex-ID: agm005239068 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Fe4Bi2O9
Alex-ID
agm005239068
Elements
3
Sites
30
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
402.11
ų
Cell a
6.0114
Å
Cell b
7.9410
Å
Cell c
8.4235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Bi2O9
Fe
8.00 · 26.7%
Bi
4.00 · 13.3%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
-1.5636
eV/atom
Corrected total energy
-219.3810
eV
Raw total energy
-184.8758
eV

Electronic Structure

Indirect band gap
1.5265
eV
Direct band gap
1.5265
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0872
μB

Additional Information

Prototype ID

A2B4C9_10_spg55

Decomposition

FeBiO3 Fe2O3

Computed at

2023-05-15 06:29:02.674666

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: agm005239068).

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 agm005239068
data_agm005239068
_cell_length_a     6.01144
_cell_length_b     7.94098
_cell_length_c     8.42353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.11158
_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 0.25256 0.00000 0.50000 1.00000
  Fe2 Fe 0.74744 0.50000 0.00000 1.00000
  Fe3 Fe 0.74744 0.00000 0.50000 1.00000
  Fe4 Fe 0.25256 0.50000 0.00000 1.00000
  Fe5 Fe 0.50000 0.84876 0.16897 1.00000
  Fe6 Fe 0.50000 0.15124 0.83103 1.00000
  Fe7 Fe 0.50000 0.34876 0.33103 1.00000
  Fe8 Fe 0.50000 0.65124 0.66897 1.00000
  Bi1 Bi 0.00000 0.67004 0.33330 1.00000
  Bi2 Bi 0.00000 0.32996 0.66670 1.00000
  Bi3 Bi 0.00000 0.17004 0.16670 1.00000
  Bi4 Bi 0.00000 0.82996 0.83330 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24039 0.86915 0.29995 1.00000
  O4 O 0.24039 0.13085 0.70005 1.00000
  O5 O 0.75961 0.36915 0.20005 1.00000
  O6 O 0.75961 0.63085 0.79995 1.00000
  O7 O 0.75961 0.13085 0.70005 1.00000
  O8 O 0.75961 0.86915 0.29995 1.00000
  O9 O 0.24039 0.63085 0.79995 1.00000
  O10 O 0.24039 0.36915 0.20005 1.00000
  O11 O 0.50000 0.62646 0.09148 1.00000
  O12 O 0.50000 0.37354 0.90852 1.00000
  O13 O 0.50000 0.12646 0.40852 1.00000
  O14 O 0.50000 0.87354 0.59148 1.00000
  O15 O 0.00000 0.64438 0.07295 1.00000
  O16 O 0.00000 0.35562 0.92705 1.00000
  O17 O 0.00000 0.14438 0.42705 1.00000
  O18 O 0.00000 0.85562 0.57295 1.00000
Get direct link