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Ti5Ga2Mo

Alexandria ALEX

Alex-ID: agm005961345 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti5Ga2Mo
Alex-ID
agm005961345
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.48
ų
Cell a
4.6477
Å
Cell b
4.6477
Å
Cell c
6.8361
Å
α angle
109.87
°
β angle
109.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ga2Mo
Ti
5.00 · 62.5%
Ga
2.00 · 25.0%
Mo
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-58.8231
eV
Raw total energy
-58.8231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3858
Total magnetisation
0.7877
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Ti2GaMo Ti3Ga

Computed at

2023-09-05 13:42:36

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: agm005961345).

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 agm005961345
data_agm005961345
_cell_length_a     4.64774
_cell_length_b     4.64774
_cell_length_c     6.83606
_cell_angle_alpha  109.87339
_cell_angle_beta   109.87339
_cell_angle_gamma  90.00000
_cell_volume       129.48433
_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 0.87757 0.37757 0.75514 1.00000
  Ti3 Ti 0.37757 0.87757 0.75514 1.00000
  Ti4 Ti 0.12243 0.62243 0.24486 1.00000
  Ti5 Ti 0.62243 0.12243 0.24486 1.00000
  Ga1 Ga 0.74996 0.74996 0.49993 1.00000
  Ga2 Ga 0.25004 0.25004 0.50007 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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