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GaFe3Si2

Alexandria ALEX

Alex-ID: agm005679372 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
GaFe3Si2
Alex-ID
agm005679372
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
81.34
ų
Cell a
3.8367
Å
Cell b
4.9479
Å
Cell c
4.9479
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFe3Si2
Ga
1.00 · 16.7%
Fe
3.00 · 50.0%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.3149
eV/atom
Corrected total energy
-41.1531
eV
Raw total energy
-41.1531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9704
Total magnetisation
4.5258
μB

Additional Information

Prototype ID

AB2C3_321_spg183

Decomposition

Ga3Fe Fe3Si FeSi

Computed at

2023-08-24 21:52:54.665422

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: agm005679372).

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 agm005679372
data_agm005679372
_cell_length_a     3.83668
_cell_length_b     4.94789
_cell_length_c     4.94789
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       81.34428
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.33333 0.66667 1.00000
  Si2 Si 0.50000 0.66667 0.33333 1.00000
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