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SrGa3Fe2

Alexandria ALEX

Alex-ID: agm002211331 · Space group: Cmcm (#63)

Basic Information

Formula
SrGa3Fe2
Alex-ID
agm002211331
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
206.96
ų
Cell a
5.0350
Å
Cell b
6.4936
Å
Cell c
6.4936
Å
α angle
102.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa3Fe2
Sr
2.00 · 16.7%
Fe
4.00 · 33.3%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.2407
eV/atom
Corrected total energy
-58.2946
eV
Raw total energy
-58.2946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
8.1507
Total magnetisation
6.0454
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

SrGa3 GaFe3 SrGa2

Computed at

2018-07-18 14:47:47

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: agm002211331).

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 agm002211331
data_agm002211331
_cell_length_a     5.03496
_cell_length_b     6.49365
_cell_length_c     6.49365
_cell_angle_alpha  102.89430
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.95783
_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
  Sr1 Sr 0.25000 0.34009 0.34009 1.00000
  Sr2 Sr 0.75000 0.65991 0.65991 1.00000
  Fe1 Fe 0.50000 0.79390 0.20610 1.00000
  Fe2 Fe 0.00000 0.79390 0.20610 1.00000
  Fe3 Fe 0.00000 0.20610 0.79390 1.00000
  Fe4 Fe 0.50000 0.20610 0.79390 1.00000
  Ga1 Ga 0.75000 0.47144 0.07038 1.00000
  Ga2 Ga 0.75000 0.07038 0.47144 1.00000
  Ga3 Ga 0.25000 0.52856 0.92962 1.00000
  Ga4 Ga 0.75000 0.05305 0.05305 1.00000
  Ga5 Ga 0.25000 0.94695 0.94695 1.00000
  Ga6 Ga 0.25000 0.92962 0.52856 1.00000
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