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HEAS Data Platform · Materials Science Database

Ti8VGa5

Alexandria ALEX

Alex-ID: agm003680862 · Space group: I-4 (#82)

Basic Information

Formula
Ti8VGa5
Alex-ID
agm003680862
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
234.39
ų
Cell a
6.7275
Å
Cell b
6.7275
Å
Cell c
6.7275
Å
α angle
109.48
°
β angle
109.45
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8VGa5
Ti
8.00 · 57.1%
V
1.00 · 7.1%
Ga
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
-0.1959
eV/atom
Corrected total energy
-90.1668
eV
Raw total energy
-90.1668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.4876
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ti4VGa3 Ti2Ga

Computed at

2022-04-28 08:10:52.232172

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: agm003680862).

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 agm003680862
data_agm003680862
_cell_length_a     6.72745
_cell_length_b     6.72745
_cell_length_c     6.72745
_cell_angle_alpha  109.48307
_cell_angle_beta   109.44752
_cell_angle_gamma  109.48307
_cell_volume       234.38515
_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 0.13129 0.74570 0.01602 1.00000
  Ti2 Ti 0.98398 0.11528 0.72968 1.00000
  Ti3 Ti 0.77901 0.24663 0.38295 1.00000
  Ti4 Ti 0.61705 0.39607 0.86369 1.00000
  Ti5 Ti 0.46762 0.60393 0.22099 1.00000
  Ti6 Ti 0.61441 0.88472 0.86871 1.00000
  Ti7 Ti 0.27032 0.25430 0.38559 1.00000
  Ti8 Ti 0.13631 0.75337 0.53238 1.00000
  V1 V 0.25000 0.50000 0.75000 1.00000
  Ga1 Ga 0.99200 0.37014 0.12410 1.00000
  Ga2 Ga 0.87590 0.86790 0.24604 1.00000
  Ga3 Ga 0.75396 0.62986 0.62186 1.00000
  Ga4 Ga 0.50000 0.00000 0.50000 1.00000
  Ga5 Ga 0.37814 0.13210 0.00800 1.00000
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