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Ti(AlV3)2

Alexandria ALEX

Alex-ID: agm005692933 · Space group: C2/m (#12)

Basic Information

Formula
Ti(AlV3)2
Alex-ID
agm005692933
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.56
ų
Cell a
4.4117
Å
Cell b
5.0404
Å
Cell c
6.7962
Å
α angle
114.46
°
β angle
108.90
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(AlV3)2
Ti
1.00 · 11.1%
Al
2.00 · 22.2%
V
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.1121
eV/atom
Corrected total energy
-71.1068
eV
Raw total energy
-71.1068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

AlV7 AlV3 TiAl

Computed at

2023-07-12 09:11:16.610432

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: agm005692933).

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 agm005692933
data_agm005692933
_cell_length_a     4.41165
_cell_length_b     5.04038
_cell_length_c     6.79624
_cell_angle_alpha  114.46395
_cell_angle_beta   108.89971
_cell_angle_gamma  89.99058
_cell_volume       128.55576
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.12134 0.67119 0.24252 1.00000
  Al2 Al 0.87866 0.32881 0.75748 1.00000
  V1 V 0.65199 0.00809 0.30437 1.00000
  V2 V 0.76677 0.67203 0.53323 1.00000
  V3 V 0.55514 0.32989 0.10995 1.00000
  V4 V 0.34801 0.99191 0.69563 1.00000
  V5 V 0.23323 0.32797 0.46677 1.00000
  V6 V 0.44486 0.67011 0.89005 1.00000
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