Navigation

HEAS Data Platform · Materials Science Database

Ti8NbV2

Alexandria ALEX

Alex-ID: agm012286552 · Space group: C2/m (#12)

Basic Information

Formula
Ti8NbV2
Alex-ID
agm012286552
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.71
ų
Cell a
8.6597
Å
Cell b
8.6597
Å
Cell c
7.1888
Å
α angle
74.09
°
β angle
74.09
°
γ angle
20.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8NbV2
Ti
8.00 · 72.7%
Nb
1.00 · 9.1%
V
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
0.0576
eV/atom
Corrected total energy
-90.8330
eV
Raw total energy
-90.8330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1005_spg12

Decomposition

NbV2 Ti

Computed at

2024-10-22 04:10:59.051734

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: agm012286552).

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 agm012286552
data_agm012286552
_cell_length_a     8.65968
_cell_length_b     8.65968
_cell_length_c     7.18879
_cell_angle_alpha  74.09162
_cell_angle_beta   74.09162
_cell_angle_gamma  20.66494
_cell_volume       182.71188
_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 0.39501 0.39501 0.46650 1.00000
  Ti2 Ti 0.68683 0.68683 0.11983 1.00000
  Ti3 Ti 0.85811 0.85811 0.17859 1.00000
  Ti4 Ti 0.96066 0.96066 0.71943 1.00000
  Ti5 Ti 0.14189 0.14189 0.82141 1.00000
  Ti6 Ti 0.31317 0.31317 0.88017 1.00000
  Ti7 Ti 0.60499 0.60499 0.53350 1.00000
  Ti8 Ti 0.03934 0.03934 0.28057 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  V1 V 0.76501 0.76501 0.61662 1.00000
  V2 V 0.23499 0.23499 0.38338 1.00000
Get direct link