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Sm2Ti(FeSi)2

Alexandria ALEX

Alex-ID: agm024603047 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Ti(FeSi)2
Alex-ID
agm024603047
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
136.24
ų
Cell a
9.9799
Å
Cell b
9.9799
Å
Cell c
9.9799
Å
α angle
23.27
°
β angle
23.27
°
γ angle
23.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ti(FeSi)2
Sm
2.00 · 28.6%
Ti
1.00 · 14.3%
Fe
2.00 · 28.6%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.6014
eV/atom
Corrected total energy
-49.3234
eV
Raw total energy
-49.3234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
6.3758
Total magnetisation
1.2780
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Sm3Si2 TiFe2Si Sm

Computed at

2025-03-02 03:22:04

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: agm024603047).

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 agm024603047
data_agm024603047
_cell_length_a     9.97991
_cell_length_b     9.97991
_cell_length_c     9.97991
_cell_angle_alpha  23.27330
_cell_angle_beta   23.27330
_cell_angle_gamma  23.27330
_cell_volume       136.23560
_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 0.88796 0.88796 0.88796 1.00000
  Sm2 Sm 0.11204 0.11204 0.11204 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.36384 0.36384 0.36384 1.00000
  Fe2 Fe 0.63616 0.63616 0.63616 1.00000
  Si1 Si 0.28282 0.28282 0.28282 1.00000
  Si2 Si 0.71718 0.71718 0.71718 1.00000
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