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Ti7Ga4Sn

Alexandria ALEX

Alex-ID: agm003664596 · Space group: C2/m (#12)

Basic Information

Formula
Ti7Ga4Sn
Alex-ID
agm003664596
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.26
ų
Cell a
5.0440
Å
Cell b
8.7312
Å
Cell c
5.7379
Å
α angle
81.77
°
β angle
63.93
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Ga4Sn
Ti
7.00 · 58.3%
Ga
4.00 · 33.3%
Sn
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3758
eV/atom
Formation energy
-0.0643
eV/atom
Corrected total energy
-72.1568
eV
Raw total energy
-72.1568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
11.9650
Total magnetisation
2.1772
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ti5Ga3 TiGa Ti5GaSn3

Computed at

2022-04-20 15:51:36.249109

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: agm003664596).

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 agm003664596
data_agm003664596
_cell_length_a     5.04399
_cell_length_b     8.73117
_cell_length_c     5.73786
_cell_angle_alpha  81.77303
_cell_angle_beta   63.92573
_cell_angle_gamma  73.21092
_cell_volume       217.26358
_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 0.78703 0.90189 0.52406 1.00000
  Ti2 Ti 0.21297 0.09811 0.47594 1.00000
  Ti3 Ti 0.03133 0.62911 0.30822 1.00000
  Ti4 Ti 0.96867 0.37089 0.69178 1.00000
  Ti5 Ti 0.34793 0.56206 0.74208 1.00000
  Ti6 Ti 0.50000 0.00000 0.00000 1.00000
  Ti7 Ti 0.65207 0.43794 0.25792 1.00000
  Ga1 Ga 0.57277 0.22629 0.62816 1.00000
  Ga2 Ga 0.42723 0.77371 0.37184 1.00000
  Ga3 Ga 0.72129 0.67068 0.88675 1.00000
  Ga4 Ga 0.27871 0.32932 0.11325 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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