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Ti2Sn3Ru2

Alexandria ALEX

Alex-ID: agm010045252 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Sn3Ru2
Alex-ID
agm010045252
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.96
ų
Cell a
5.6676
Å
Cell b
5.6676
Å
Cell c
5.6151
Å
α angle
89.25
°
β angle
89.25
°
γ angle
45.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Sn3Ru2
Ti
2.00 · 28.6%
Sn
3.00 · 42.9%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2613
eV/atom
Formation energy
-0.1818
eV/atom
Corrected total energy
-47.6227
eV
Raw total energy
-47.6227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
3.5818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Ti2Sn3 TiSnRu2 Sn

Computed at

2024-04-06 15:03:33

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: agm010045252).

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 agm010045252
data_agm010045252
_cell_length_a     5.66760
_cell_length_b     5.66760
_cell_length_c     5.61512
_cell_angle_alpha  89.24865
_cell_angle_beta   89.24865
_cell_angle_gamma  45.64815
_cell_volume       128.96054
_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 0.58456 0.58456 0.70147 1.00000
  Ti2 Ti 0.41544 0.41544 0.29853 1.00000
  Sn1 Sn 0.30831 0.30831 0.81397 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.69169 0.69169 0.18603 1.00000
  Ru1 Ru 0.13302 0.13302 0.48647 1.00000
  Ru2 Ru 0.86698 0.86698 0.51353 1.00000
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