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Ti5Ga2Tc

Alexandria ALEX

Alex-ID: agm005961383 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti5Ga2Tc
Alex-ID
agm005961383
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.83
ų
Cell a
4.6219
Å
Cell b
4.6219
Å
Cell c
6.7774
Å
α angle
109.94
°
β angle
109.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ga2Tc
Ti
5.00 · 62.5%
Ga
2.00 · 25.0%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.3956
eV/atom
Corrected total energy
-59.0641
eV
Raw total energy
-59.0641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0934
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Ti3GaTc2 Ti3Ga Ti2Ga

Computed at

2023-09-05 13:44:28

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: agm005961383).

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 agm005961383
data_agm005961383
_cell_length_a     4.62192
_cell_length_b     4.62193
_cell_length_c     6.77739
_cell_angle_alpha  109.93668
_cell_angle_beta   109.93668
_cell_angle_gamma  89.99997
_cell_volume       126.83439
_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 0.50000 0.00000 1.00000
  Ti2 Ti 0.87938 0.37938 0.75876 1.00000
  Ti3 Ti 0.37938 0.87938 0.75876 1.00000
  Ti4 Ti 0.12062 0.62062 0.24124 1.00000
  Ti5 Ti 0.62062 0.12062 0.24124 1.00000
  Ga1 Ga 0.75040 0.75040 0.50081 1.00000
  Ga2 Ga 0.24960 0.24960 0.49919 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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