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Ti2AlV9

Alexandria ALEX

Alex-ID: agm003537232 · Space group: R-3m (#166)

Basic Information

Formula
Ti2AlV9
Alex-ID
agm003537232
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.74
ų
Cell a
5.1271
Å
Cell b
5.1271
Å
Cell c
8.4322
Å
α angle
72.30
°
β angle
72.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AlV9
Ti
2.00 · 16.7%
Al
1.00 · 8.3%
V
9.00 · 75.0%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
0.2102
eV/atom
Corrected total energy
-99.0802
eV
Raw total energy
-99.0802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.9801
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

AlV7 Ti3Al V

Computed at

2022-03-18 18:47:20.000300

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: agm003537232).

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 agm003537232
data_agm003537232
_cell_length_a     5.12709
_cell_length_b     5.12709
_cell_length_c     8.43221
_cell_angle_alpha  72.30089
_cell_angle_beta   72.30089
_cell_angle_gamma  60.00000
_cell_volume       179.74473
_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 0.85425 0.85425 0.43726 1.00000
  Ti2 Ti 0.14575 0.14575 0.56274 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.66738 0.66738 0.99787 1.00000
  V2 V 0.33262 0.33262 0.00213 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  V4 V 0.41409 0.41409 0.25168 1.00000
  V5 V 0.92014 0.41409 0.25168 1.00000
  V6 V 0.41409 0.92014 0.25168 1.00000
  V7 V 0.58591 0.58591 0.74832 1.00000
  V8 V 0.58591 0.07986 0.74832 1.00000
  V9 V 0.07986 0.58591 0.74832 1.00000
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