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Ti3V3Ga5

Alexandria ALEX

Alex-ID: agm005680848 · Space group: P1 (#1)

Basic Information

Formula
Ti3V3Ga5
Alex-ID
agm005680848
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.86
ų
Cell a
5.1623
Å
Cell b
6.5287
Å
Cell c
8.2316
Å
α angle
126.60
°
β angle
111.55
°
γ angle
50.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3V3Ga5
Ti
3.00 · 27.3%
V
3.00 · 27.3%
Ga
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
-0.1876
eV/atom
Corrected total energy
-68.2512
eV
Raw total energy
-68.2512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
8.1590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_75_spg1

Decomposition

Ti2Ga3 V2Ga TiGa

Computed at

2023-06-23 03:37:11.292688

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: agm005680848).

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 agm005680848
data_agm005680848
_cell_length_a     5.16229
_cell_length_b     6.52874
_cell_length_c     8.23160
_cell_angle_alpha  126.59686
_cell_angle_beta   111.55431
_cell_angle_gamma  50.50732
_cell_volume       171.85574
_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 0.16715 0.51371 0.79333 1.00000
  Ti2 Ti 0.94894 0.14974 0.81948 1.00000
  Ti3 Ti 0.91661 0.10980 0.20431 1.00000
  V1 V 0.54960 0.82860 0.00152 1.00000
  V2 V 0.13588 0.49251 0.17954 1.00000
  V3 V 0.55595 0.05630 0.86710 1.00000
  Ga1 Ga 0.89599 0.66815 0.50438 1.00000
  Ga2 Ga 0.21083 0.96236 0.49579 1.00000
  Ga3 Ga 0.53207 0.57328 0.13502 1.00000
  Ga4 Ga 0.57159 0.54271 0.62158 1.00000
  Ga5 Ga 0.51539 0.10282 0.37794 1.00000
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