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HEAS Data Platform · Materials Science Database

Ti3Ga4Mo

Alexandria ALEX

Alex-ID: agm012808639 · Space group: Pmmm (#47)

Basic Information

Formula
Ti3Ga4Mo
Alex-ID
agm012808639
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
124.39
ų
Cell a
4.0568
Å
Cell b
3.9413
Å
Cell c
7.7799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ga4Mo
Ti
3.00 · 37.5%
Ga
4.00 · 50.0%
Mo
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.3721
eV/atom
Corrected total energy
-49.6101
eV
Raw total energy
-49.6101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
5.3714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_450_spg25

Decomposition

GaMo3 Ti3Ga2Mo TiGa2

Computed at

2024-07-14 01:18:47.010739

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: agm012808639).

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 agm012808639
data_agm012808639
_cell_length_a     4.05685
_cell_length_b     3.94130
_cell_length_c     7.77985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.39402
_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 0.00000 0.24183 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.75817 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.75128 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.50000 0.24872 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
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