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SmTi(CoSn)2

Alexandria ALEX

Alex-ID: agm050478266 · Space group: P-3m1 (#164)

Basic Information

Formula
SmTi(CoSn)2
Alex-ID
agm050478266
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
115.63
ų
Cell a
4.2316
Å
Cell b
4.2316
Å
Cell c
7.4561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTi(CoSn)2
Sm
1.00 · 16.7%
Ti
1.00 · 16.7%
Co
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.4903
eV/atom
Corrected total energy
-37.8132
eV
Raw total energy
-37.8132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1824
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

TiCo2Sn SmSn

Computed at

2024-12-24 00:17:33

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: agm050478266).

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 agm050478266
data_agm050478266
_cell_length_a     4.23164
_cell_length_b     4.23164
_cell_length_c     7.45608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       115.62695
_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
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.60613 1.00000
  Co2 Co 0.33333 0.66667 0.39387 1.00000
  Sn1 Sn 0.66667 0.33333 0.26287 1.00000
  Sn2 Sn 0.33333 0.66667 0.73713 1.00000
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