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SmFe3Si2

Alexandria ALEX

Alex-ID: agm042040720 · Space group: P-3m1 (#164)

Basic Information

Formula
SmFe3Si2
Alex-ID
agm042040720
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
91.37
ų
Cell a
3.9766
Å
Cell b
3.9766
Å
Cell c
6.6720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFe3Si2
Sm
1.00 · 16.7%
Fe
3.00 · 50.0%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.5219
eV/atom
Corrected total energy
-44.0891
eV
Raw total energy
-44.0891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0146
Total magnetisation
4.5690
μB

Additional Information

Prototype ID

AB2C3_63_spg8

Decomposition

Sm(FeSi)2 Fe

Computed at

2024-10-26 03:15:38.689603

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: agm042040720).

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 agm042040720
data_agm042040720
_cell_length_a     3.97664
_cell_length_b     3.97664
_cell_length_c     6.67205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       91.37377
_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
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.66667 0.33333 0.63550 1.00000
  Fe3 Fe 0.33333 0.66667 0.36450 1.00000
  Si1 Si 0.66667 0.33333 0.28913 1.00000
  Si2 Si 0.33333 0.66667 0.71087 1.00000
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