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Ti6GaSn2

Alexandria ALEX

Alex-ID: agm003487134 · Space group: P-62m (#189)

Basic Information

Formula
Ti6GaSn2
Alex-ID
agm003487134
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
165.10
ų
Cell a
3.5715
Å
Cell b
7.3068
Å
Cell c
7.3058
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6GaSn2
Ti
6.00 · 66.7%
Ga
1.00 · 11.1%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.3272
eV/atom
Corrected total energy
-61.3490
eV
Raw total energy
-61.3490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3206
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1528_spg189

Decomposition

Ti3Sn Ti2Ga Ti5GaSn3

Computed at

2022-03-11 02:30:14.200088

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: agm003487134).

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 agm003487134
data_agm003487134
_cell_length_a     3.57152
_cell_length_b     7.30675
_cell_length_c     7.30581
_cell_angle_alpha  120.00426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.10393
_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 0.61219 1.00000 1.00000
  Ti2 Ti 0.50000 0.38800 0.38804 1.00000
  Ti3 Ti 0.50000 0.99997 0.61196 1.00000
  Ti4 Ti 0.00000 0.24844 0.00000 1.00000
  Ti5 Ti 0.00000 0.75146 0.75143 1.00000
  Ti6 Ti 0.00000 0.00002 0.24857 1.00000
  Ga1 Ga 0.50000 0.99999 0.00000 1.00000
  Sn1 Sn 0.00000 0.33336 0.66676 1.00000
  Sn2 Sn 0.00000 0.66660 0.33324 1.00000
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