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Ti3AgSn

Alexandria ALEX

Alex-ID: agm002611684 · Space group: Pm-3m (#221)

Basic Information

Formula
Ti3AgSn
Alex-ID
agm002611684
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
126.10
ų
Cell a
5.0146
Å
Cell b
5.0146
Å
Cell c
5.0146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3AgSn
Sn
1.00 · 20.0%
Ag
1.00 · 20.0%
Ti
3.00 · 60.0%

Energy & Stability

Energy above hull
1.3213
eV/atom
Formation energy
1.0801
eV/atom
Corrected total energy
-25.1384
eV
Raw total energy
-25.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Ti3Sn Ag

Computed at

2015-11-25 22:50:20

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: agm002611684).

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 agm002611684
data_agm002611684
_cell_length_a     5.01465
_cell_length_b     5.01465
_cell_length_c     5.01465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.10189
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
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