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Ti4AlSn2

Alexandria ALEX

Alex-ID: agm003446002 · Space group: I-42d (#122)

Basic Information

Formula
Ti4AlSn2
Alex-ID
agm003446002
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
266.54
ų
Cell a
7.0218
Å
Cell b
7.0218
Å
Cell c
7.0225
Å
α angle
109.77
°
β angle
109.75
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4AlSn2
Ti
8.00 · 57.1%
Al
2.00 · 14.3%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
-0.2229
eV/atom
Corrected total energy
-89.7820
eV
Raw total energy
-89.7820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
15.6618
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

TiAl Ti3Sn Ti5AlSn3

Computed at

2022-02-16 01:47:49.300665

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: agm003446002).

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 agm003446002
data_agm003446002
_cell_length_a     7.02177
_cell_length_b     7.02179
_cell_length_c     7.02253
_cell_angle_alpha  109.76657
_cell_angle_beta   109.75178
_cell_angle_gamma  108.89280
_cell_volume       266.53550
_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 0.03623 0.27936 0.39207 1.00000
  Ti2 Ti 0.36277 0.47082 0.25676 1.00000
  Ti3 Ti 0.88712 0.64409 0.60765 1.00000
  Ti4 Ti 0.72107 0.11268 0.75686 1.00000
  Ti5 Ti 0.35598 0.96418 0.24336 1.00000
  Ti6 Ti 0.21385 0.10606 0.74311 1.00000
  Ti7 Ti 0.52895 0.78570 0.89184 1.00000
  Ti8 Ti 0.89402 0.63707 0.10838 1.00000
  Al1 Al 0.25021 0.75019 0.50015 1.00000
  Al2 Al 0.99990 0.99974 0.00000 1.00000
  Sn1 Sn 0.50852 0.37512 0.63342 1.00000
  Sn2 Sn 0.74169 0.87511 0.36658 1.00000
  Sn3 Sn 0.62488 0.25787 0.13299 1.00000
  Sn4 Sn 0.12481 0.49202 0.86681 1.00000
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