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GaFeBi2

Alexandria ALEX

Alex-ID: agm002829786 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
GaFeBi2
Alex-ID
agm002829786
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
227.60
ų
Cell a
6.0294
Å
Cell b
6.0294
Å
Cell c
7.5745
Å
α angle
66.55
°
β angle
66.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFeBi2
Bi
4.00 · 50.0%
Ga
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5979
eV/atom
Formation energy
0.5071
eV/atom
Corrected total energy
-34.4513
eV
Raw total energy
-34.4513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
6.7622
Total magnetisation
5.3585
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ga3Fe GaFe3 Bi

Computed at

2016-03-17 23:07:10

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: agm002829786).

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 agm002829786
data_agm002829786
_cell_length_a     6.02937
_cell_length_b     6.02937
_cell_length_c     7.57453
_cell_angle_alpha  66.54659
_cell_angle_beta   66.54659
_cell_angle_gamma  90.00000
_cell_volume       227.59859
_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
  Bi1 Bi 0.59600 0.12500 0.25000 1.00000
  Bi2 Bi 0.15400 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.40400 0.75000 1.00000
  Bi4 Bi 0.87500 0.84600 0.75000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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