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Ga2Fe2Bi2O9

Alexandria ALEX

Alex-ID: agm005271997 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ga2Fe2Bi2O9
Alex-ID
agm005271997
Elements
4
Sites
30
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
392.47
ų
Cell a
5.9588
Å
Cell b
7.9449
Å
Cell c
8.2902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Fe2Bi2O9
Ga
4.00 · 13.3%
Fe
4.00 · 13.3%
Bi
4.00 · 13.3%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
-1.7271
eV/atom
Corrected total energy
-202.5527
eV
Raw total energy
-178.9795
eV

Electronic Structure

Indirect band gap
1.4992
eV
Direct band gap
1.4992
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0153
μB

Additional Information

Prototype ID

A2B2C2D9_12_spg55

Decomposition

FeBiO3 Ga2FeBiO6

Computed at

2023-05-15 05:44:36.616072

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: agm005271997).

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 agm005271997
data_agm005271997
_cell_length_a     5.95879
_cell_length_b     7.94489
_cell_length_c     8.29016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.47191
_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
  Ga1 Ga 0.50000 0.65041 0.83465 1.00000
  Ga2 Ga 0.50000 0.84959 0.33465 1.00000
  Ga3 Ga 0.50000 0.15041 0.66535 1.00000
  Ga4 Ga 0.50000 0.34959 0.16535 1.00000
  Fe1 Fe 0.74505 0.50000 0.50000 1.00000
  Fe2 Fe 0.25495 0.00000 0.00000 1.00000
  Fe3 Fe 0.74505 0.00000 0.00000 1.00000
  Fe4 Fe 0.25495 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.67069 0.16668 1.00000
  Bi2 Bi 0.00000 0.32931 0.83332 1.00000
  Bi3 Bi 0.00000 0.17069 0.33332 1.00000
  Bi4 Bi 0.00000 0.82931 0.66668 1.00000
  O1 O 0.24249 0.62839 0.70510 1.00000
  O2 O 0.75751 0.37161 0.29490 1.00000
  O3 O 0.24249 0.12839 0.79490 1.00000
  O4 O 0.00000 0.35428 0.56833 1.00000
  O5 O 0.00000 0.64572 0.43167 1.00000
  O6 O 0.75751 0.12839 0.79490 1.00000
  O7 O 0.24249 0.37161 0.29490 1.00000
  O8 O 0.50000 0.00000 0.50000 1.00000
  O9 O 0.75751 0.87161 0.20510 1.00000
  O10 O 0.00000 0.85428 0.93167 1.00000
  O11 O 0.50000 0.37133 0.59208 1.00000
  O12 O 0.50000 0.87133 0.90792 1.00000
  O13 O 0.00000 0.14572 0.06833 1.00000
  O14 O 0.50000 0.12867 0.09208 1.00000
  O15 O 0.50000 0.50000 0.00000 1.00000
  O16 O 0.50000 0.62867 0.40792 1.00000
  O17 O 0.75751 0.62839 0.70510 1.00000
  O18 O 0.24249 0.87161 0.20510 1.00000
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