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Sm(Ga2Fe)4

Alexandria ALEX

Alex-ID: agm003672230 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm(Ga2Fe)4
Alex-ID
agm003672230
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.24
ų
Cell a
5.0702
Å
Cell b
6.6886
Å
Cell c
6.6886
Å
α angle
81.74
°
β angle
67.73
°
γ angle
67.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Ga2Fe)4
Sm
1.00 · 7.7%
Ga
8.00 · 61.5%
Fe
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.2810
eV/atom
Corrected total energy
-66.4616
eV
Raw total energy
-66.4615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.5155
Total magnetisation
6.3108
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Sm(GaFe)6 Ga3Fe SmGa2

Computed at

2022-04-20 21:25:35.976726

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: agm003672230).

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 agm003672230
data_agm003672230
_cell_length_a     5.07024
_cell_length_b     6.68856
_cell_length_c     6.68856
_cell_angle_alpha  81.74037
_cell_angle_beta   67.72678
_cell_angle_gamma  67.72678
_cell_volume       194.24088
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.34099 0.65901 1.00000
  Ga2 Ga 1.00000 0.65901 0.34099 1.00000
  Ga3 Ga 0.34099 0.65901 0.65901 1.00000
  Ga4 Ga 0.65901 0.34099 0.34099 1.00000
  Ga5 Ga 0.50000 0.77634 0.22366 1.00000
  Ga6 Ga 0.50000 0.22366 0.77634 1.00000
  Ga7 Ga 0.27634 0.22366 0.22366 1.00000
  Ga8 Ga 0.72366 0.77634 0.77634 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
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