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Ti3Fe2Sn3

Alexandria ALEX

Alex-ID: agm002322285 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ti3Fe2Sn3
Alex-ID
agm002322285
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
135.15
ų
Cell a
3.0814
Å
Cell b
7.1165
Å
Cell c
7.1165
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Fe2Sn3
Ti
3.00 · 37.5%
Sn
3.00 · 37.5%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-0.2349
eV/atom
Corrected total energy
-54.4981
eV
Raw total energy
-54.4981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
3.5265
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A2B3C3_0_spg189

Decomposition

Ti2Fe3Sn Ti2Sn3 TiFe

Computed at

2019-01-01 15:57:19

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: agm002322285).

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 agm002322285
data_agm002322285
_cell_length_a     3.08140
_cell_length_b     7.11653
_cell_length_c     7.11653
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.14981
_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 0.50000 0.59446 0.59446 1.00000
  Ti2 Ti 0.50000 0.40554 0.00000 1.00000
  Ti3 Ti 0.50000 1.00000 0.40554 1.00000
  Sn1 Sn 0.00000 0.25559 0.25559 1.00000
  Sn2 Sn 0.00000 0.74441 1.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.74441 1.00000
  Fe1 Fe 0.00000 0.66667 0.33333 1.00000
  Fe2 Fe 0.00000 0.33333 0.66667 1.00000
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