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Ti9GaSn2

Alexandria ALEX

Alex-ID: agm045752467 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ti9GaSn2
Alex-ID
agm045752467
Elements
3
Sites
24
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
418.33
ų
Cell a
5.1842
Å
Cell b
5.1796
Å
Cell c
15.5789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti9GaSn2
Ti
18.00 · 75.0%
Ga
2.00 · 8.3%
Sn
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.2874
eV/atom
Corrected total energy
-171.0756
eV
Raw total energy
-171.0756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
33.5093
Total magnetisation
0.2962
μB

Additional Information

Prototype ID

AB2C9_21_spg47

Decomposition

Ti3Ga Ti3Sn

Computed at

2024-12-04 16:59:24

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: agm045752467).

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 agm045752467
data_agm045752467
_cell_length_a     5.18421
_cell_length_b     5.17959
_cell_length_c     15.57892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.32601
_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 0.00000 0.41594 1.00000
  Ti2 Ti 0.50000 0.00000 0.74522 1.00000
  Ti3 Ti 0.50000 0.00000 0.08581 1.00000
  Ti4 Ti 0.74633 0.50000 0.17219 1.00000
  Ti5 Ti 0.74535 0.50000 0.50000 1.00000
  Ti6 Ti 0.74633 0.50000 0.82781 1.00000
  Ti7 Ti 0.00000 0.74466 0.33444 1.00000
  Ti8 Ti 0.00000 0.74466 0.66556 1.00000
  Ti9 Ti 0.00000 0.75245 0.00000 1.00000
  Ti10 Ti 0.50000 0.00000 0.25478 1.00000
  Ti11 Ti 0.50000 0.00000 0.58406 1.00000
  Ti12 Ti 0.50000 0.00000 0.91419 1.00000
  Ti13 Ti 0.25367 0.50000 0.17219 1.00000
  Ti14 Ti 0.25465 0.50000 0.50000 1.00000
  Ti15 Ti 0.25367 0.50000 0.82781 1.00000
  Ti16 Ti 0.00000 0.25534 0.33444 1.00000
  Ti17 Ti 0.00000 0.25534 0.66556 1.00000
  Ti18 Ti 0.00000 0.24755 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.33554 1.00000
  Ga2 Ga 0.50000 0.50000 0.66446 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.16732 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.00000 0.00000 0.83268 1.00000
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