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Ti4AlSn

Alexandria ALEX

Alex-ID: agm003733489 · Space group: C2/c (#15)

Basic Information

Formula
Ti4AlSn
Alex-ID
agm003733489
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.97
ų
Cell a
5.2764
Å
Cell b
5.9272
Å
Cell c
7.7346
Å
α angle
96.01
°
β angle
109.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4AlSn
Ti
8.00 · 66.7%
Al
2.00 · 16.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4010
eV/atom
Formation energy
0.0653
eV/atom
Corrected total energy
-77.8725
eV
Raw total energy
-77.8725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
14.4453
Total magnetisation
0.8548
μB

Additional Information

Prototype ID

ABC4_1229_spg15

Decomposition

TiAl Ti3Sn

Computed at

2022-04-18 06:35:15.096428

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: agm003733489).

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 agm003733489
data_agm003733489
_cell_length_a     5.27642
_cell_length_b     5.92718
_cell_length_c     7.73457
_cell_angle_alpha  96.00925
_cell_angle_beta   109.94351
_cell_angle_gamma  90.00000
_cell_volume       225.97225
_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 0.52319 0.08878 0.85013 1.00000
  Ti2 Ti 0.67306 0.41122 0.14987 1.00000
  Ti3 Ti 0.47681 0.91122 0.14987 1.00000
  Ti4 Ti 0.32694 0.58878 0.85013 1.00000
  Ti5 Ti 0.99971 0.91685 0.67676 1.00000
  Ti6 Ti 0.32295 0.58315 0.32324 1.00000
  Ti7 Ti 0.00029 0.08315 0.32324 1.00000
  Ti8 Ti 0.67705 0.41685 0.67676 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.90140 0.75000 0.00000 1.00000
  Sn2 Sn 0.09860 0.25000 1.00000 1.00000
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