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Ti3Sn

Alexandria ALEX

Alex-ID: agm010168136 · Space group: R-3m (#166)

Basic Information

Formula
Ti3Sn
Alex-ID
agm010168136
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.49
ų
Cell a
7.9212
Å
Cell b
7.9212
Å
Cell c
7.9212
Å
α angle
43.72
°
β angle
43.72
°
γ angle
43.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Sn
Ti
9.00 · 75.0%
Sn
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.2903
eV/atom
Corrected total energy
-86.5469
eV
Raw total energy
-86.5469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_13_spg166

Decomposition

Ti3Sn

Computed at

2024-12-12 09:01:18

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: agm010168136).

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 agm010168136
data_agm010168136
_cell_length_a     7.92119
_cell_length_b     7.92119
_cell_length_c     7.92119
_cell_angle_alpha  43.71847
_cell_angle_beta   43.71847
_cell_angle_gamma  43.71847
_cell_volume       215.49384
_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
  Ti1 Ti 0.77012 0.28084 0.28084 1.00000
  Ti2 Ti 0.28084 0.28084 0.77012 1.00000
  Ti3 Ti 0.28084 0.77012 0.28084 1.00000
  Ti4 Ti 0.00000 0.50000 0.50000 1.00000
  Ti5 Ti 0.50000 0.00000 0.50000 1.00000
  Ti6 Ti 0.50000 0.50000 0.00000 1.00000
  Ti7 Ti 0.71916 0.71916 0.22988 1.00000
  Ti8 Ti 0.22988 0.71916 0.71916 1.00000
  Ti9 Ti 0.71916 0.22988 0.71916 1.00000
  Sn1 Sn 0.22119 0.22119 0.22119 1.00000
  Sn2 Sn 0.77881 0.77881 0.77881 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
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