Navigation

HEAS Data Platform · Materials Science Database

Ti(V3B2)2

Alexandria ALEX

Alex-ID: agm003661323 · Space group: I-42m (#121)

Basic Information

Formula
Ti(V3B2)2
Alex-ID
agm003661323
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
128.71
ų
Cell a
5.6354
Å
Cell b
5.6354
Å
Cell c
5.6354
Å
α angle
92.05
°
β angle
118.83
°
γ angle
118.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(V3B2)2
Ti
1.00 · 9.1%
V
6.00 · 54.5%
B
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4867
eV/atom
Formation energy
-0.1701
eV/atom
Corrected total energy
-91.1876
eV
Raw total energy
-91.1876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
9.8948
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

V3B2 Ti

Computed at

2022-04-08 10:24:49.761172

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: agm003661323).

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 agm003661323
data_agm003661323
_cell_length_a     5.63540
_cell_length_b     5.63540
_cell_length_c     5.63540
_cell_angle_alpha  92.04599
_cell_angle_beta   118.82586
_cell_angle_gamma  118.82586
_cell_volume       128.70611
_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
  V1 V 1.00000 0.83353 0.52480 1.00000
  V2 V 1.00000 0.52480 0.83353 1.00000
  V3 V 0.69126 0.16647 0.16647 1.00000
  V4 V 0.50000 0.00000 0.50000 1.00000
  V5 V 0.30874 0.47520 0.47520 1.00000
  V6 V 0.50000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.19692 0.63266 1.00000
  B2 B 0.56427 0.36734 0.36734 1.00000
  B3 B 0.00000 0.63266 0.19692 1.00000
  B4 B 0.43573 0.80308 0.80308 1.00000
Get direct link