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Sm2Ti2Sn2C

Alexandria ALEX

Alex-ID: agm023536174 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Ti2Sn2C
Alex-ID
agm023536174
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.98
ų
Cell a
8.5911
Å
Cell b
8.5911
Å
Cell c
8.5911
Å
α angle
150.65
°
β angle
150.65
°
γ angle
41.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ti2Sn2C
Sm
2.00 · 28.6%
Ti
2.00 · 28.6%
Sn
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.7035
eV/atom
Corrected total energy
-47.3908
eV
Raw total energy
-47.3908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
6.0385
Total magnetisation
0.9847
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Sm5Sn4 Ti3C2 Ti3SnC SmSn

Computed at

2025-04-30 06:27:57

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: agm023536174).

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 agm023536174
data_agm023536174
_cell_length_a     8.59113
_cell_length_b     8.59113
_cell_length_c     8.59113
_cell_angle_alpha  150.64965
_cell_angle_beta   150.64965
_cell_angle_gamma  41.98862
_cell_volume       151.97864
_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 0.16248 0.16248 0.00000 1.00000
  Sm2 Sm 0.83752 0.83752 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.37372 0.37372 0.00000 1.00000
  Sn2 Sn 0.62628 0.62628 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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