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Ti4Ga4Sn

Alexandria ALEX

Alex-ID: agm003596306 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ti4Ga4Sn
Alex-ID
agm003596306
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
162.16
ų
Cell a
5.2000
Å
Cell b
6.1599
Å
Cell c
6.1599
Å
α angle
79.74
°
β angle
65.03
°
γ angle
65.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Ga4Sn
Ti
4.00 · 44.4%
Ga
4.00 · 44.4%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2842
eV/atom
Formation energy
-0.1709
eV/atom
Corrected total energy
-49.2382
eV
Raw total energy
-49.2382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.8721
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB4C4_217_spg87

Decomposition

Ti2Ga3 Ti5GaSn3 TiGa2

Computed at

2022-04-06 01:34:00.976345

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: agm003596306).

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 agm003596306
data_agm003596306
_cell_length_a     5.19996
_cell_length_b     6.15991
_cell_length_c     6.15991
_cell_angle_alpha  79.73786
_cell_angle_beta   65.03398
_cell_angle_gamma  65.03398
_cell_volume       162.15895
_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 0.65542 0.39772 0.29145 1.00000
  Ti2 Ti 0.34458 0.60228 0.70855 1.00000
  Ti3 Ti 0.94687 0.70855 0.39772 1.00000
  Ti4 Ti 0.05313 0.29145 0.60228 1.00000
  Ga1 Ga 0.71528 0.68090 0.88854 1.00000
  Ga2 Ga 0.28472 0.31910 0.11146 1.00000
  Ga3 Ga 0.60382 0.11146 0.68090 1.00000
  Ga4 Ga 0.39618 0.88854 0.31910 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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