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HEAS Data Platform · Materials Science Database

Ti13V2

Alexandria ALEX

Alex-ID: agm007802105 · Space group: P-1 (#2)

Basic Information

Formula
Ti13V2
Alex-ID
agm007802105
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.45
ų
Cell a
5.3668
Å
Cell b
7.0384
Å
Cell c
8.0618
Å
α angle
123.35
°
β angle
88.60
°
γ angle
100.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti13V2
Ti
13.00 · 86.7%
V
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
0.0429
eV/atom
Corrected total energy
-120.2281
eV
Raw total energy
-120.2281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
15.7586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_226_spg2

Decomposition

V Ti

Computed at

2024-10-15 09:38:38.318482

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: agm007802105).

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 agm007802105
data_agm007802105
_cell_length_a     5.36677
_cell_length_b     7.03839
_cell_length_c     8.06184
_cell_angle_alpha  123.35287
_cell_angle_beta   88.59856
_cell_angle_gamma  100.11111
_cell_volume       249.45433
_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 0.23406 0.44027 0.02986 1.00000
  Ti2 Ti 0.76594 0.55973 0.97014 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.66398 0.66625 0.66629 1.00000
  Ti5 Ti 0.33602 0.33375 0.33371 1.00000
  Ti6 Ti 0.90610 0.10223 0.69630 1.00000
  Ti7 Ti 0.09390 0.89777 0.30370 1.00000
  Ti8 Ti 0.56256 0.77027 0.36704 1.00000
  Ti9 Ti 0.43744 0.22973 0.63296 1.00000
  Ti10 Ti 0.52986 0.13015 0.92753 1.00000
  Ti11 Ti 0.47014 0.86985 0.07247 1.00000
  Ti12 Ti 0.12843 0.53125 0.72519 1.00000
  Ti13 Ti 0.87157 0.46875 0.27481 1.00000
  V1 V 0.20137 0.80607 0.59900 1.00000
  V2 V 0.79863 0.19393 0.40100 1.00000
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