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TiGaSi

Alexandria ALEX

Alex-ID: agm003604841 · Space group: R3m (#160)

Basic Information

Formula
TiGaSi
Alex-ID
agm003604841
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
100.27
ų
Cell a
3.9147
Å
Cell b
3.9151
Å
Cell c
7.8884
Å
α angle
75.59
°
β angle
75.59
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiGaSi
Ti
2.00 · 33.3%
Ga
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3449
eV/atom
Formation energy
-0.1794
eV/atom
Corrected total energy
-33.7712
eV
Raw total energy
-33.7712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
2.3634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_678_spg160

Decomposition

TiGa3 TiSi2 TiSi

Computed at

2022-03-10 03:09:29.766056

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: agm003604841).

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 agm003604841
data_agm003604841
_cell_length_a     3.91468
_cell_length_b     3.91509
_cell_length_c     7.88840
_cell_angle_alpha  75.59177
_cell_angle_beta   75.59341
_cell_angle_gamma  59.98464
_cell_volume       100.27357
_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 0.45529 0.07619 0.71412 1.00000
  Ti2 Ti 0.58650 0.20744 0.32225 1.00000
  Ga1 Ga 0.32828 0.94924 0.09446 1.00000
  Ga2 Ga 0.04270 0.66343 0.95145 1.00000
  Si1 Si 0.85460 0.47549 0.51740 1.00000
  Si2 Si 0.18636 0.80729 0.52143 1.00000
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