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Ti2(FeSn)3

Alexandria ALEX

Alex-ID: agm009683093 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ti2(FeSn)3
Alex-ID
agm009683093
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.38
ų
Cell a
5.5480
Å
Cell b
5.5480
Å
Cell c
6.2757
Å
α angle
77.33
°
β angle
77.33
°
γ angle
45.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(FeSn)3
Ti
2.00 · 25.0%
Fe
3.00 · 37.5%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2644
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-53.0485
eV
Raw total energy
-53.0485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.1890
Total magnetisation
2.4623
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

TiFe2Sn Ti2Sn3 Sn

Computed at

2024-06-28 00:14:40.318966

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: agm009683093).

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 agm009683093
data_agm009683093
_cell_length_a     5.54796
_cell_length_b     5.54796
_cell_length_c     6.27571
_cell_angle_alpha  77.32950
_cell_angle_beta   77.32950
_cell_angle_gamma  45.30566
_cell_volume       133.38025
_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 0.81006 0.81006 0.34226 1.00000
  Ti2 Ti 0.19006 0.19006 0.65776 1.00000
  Fe1 Fe 0.87340 0.87340 0.69646 1.00000
  Fe2 Fe 0.12643 0.12643 0.30331 1.00000
  Fe3 Fe 0.99999 0.99999 0.99980 1.00000
  Sn1 Sn 0.35538 0.35538 0.00280 1.00000
  Sn2 Sn 0.50014 0.50014 0.50022 1.00000
  Sn3 Sn 0.64455 0.64455 0.99739 1.00000
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