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Sm2Ti2Si2C

Alexandria ALEX

Alex-ID: agm024277907 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm2Ti2Si2C
Alex-ID
agm024277907
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.10
ų
Cell a
8.2555
Å
Cell b
8.2555
Å
Cell c
8.2555
Å
α angle
150.74
°
β angle
150.74
°
γ angle
41.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ti2Si2C
Sm
2.00 · 28.6%
Ti
2.00 · 28.6%
Si
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.7489
eV/atom
Corrected total energy
-50.5491
eV
Raw total energy
-50.5491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.6644
Total magnetisation
1.0074
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

SmSi Ti10Si6C Sm3Si2 Ti6C5

Computed at

2024-12-30 23:48:30

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: agm024277907).

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 agm024277907
data_agm024277907
_cell_length_a     8.25552
_cell_length_b     8.25552
_cell_length_c     8.25552
_cell_angle_alpha  150.74070
_cell_angle_beta   150.74070
_cell_angle_gamma  41.85521
_cell_volume       134.09684
_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 0.16711 0.16711 0.00000 1.00000
  Sm2 Sm 0.83289 0.83289 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.38009 0.38009 0.00000 1.00000
  Si2 Si 0.61991 0.61991 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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