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Sm(Fe2Si)2

Alexandria ALEX

Alex-ID: agm024584271 · Space group: R-3m (#166)

Basic Information

Formula
Sm(Fe2Si)2
Alex-ID
agm024584271
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.21
ų
Cell a
7.8437
Å
Cell b
7.8437
Å
Cell c
7.8437
Å
α angle
29.60
°
β angle
29.60
°
γ angle
29.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Fe2Si)2
Sm
1.00 · 14.3%
Fe
4.00 · 57.1%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.4564
eV/atom
Corrected total energy
-52.6152
eV
Raw total energy
-52.6152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
4.3877
Total magnetisation
8.1104
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Sm(FeSi)2 Fe

Computed at

2025-01-07 01:00:29

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: agm024584271).

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 agm024584271
data_agm024584271
_cell_length_a     7.84370
_cell_length_b     7.84370
_cell_length_c     7.84370
_cell_angle_alpha  29.59701
_cell_angle_beta   29.59701
_cell_angle_gamma  29.59701
_cell_volume       104.20859
_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 0.85847 0.85847 0.85847 1.00000
  Fe2 Fe 0.14153 0.14153 0.14153 1.00000
  Fe3 Fe 0.44509 0.44509 0.44509 1.00000
  Fe4 Fe 0.55491 0.55491 0.55491 1.00000
  Si1 Si 0.24710 0.24710 0.24710 1.00000
  Si2 Si 0.75290 0.75290 0.75290 1.00000
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