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Ti3NbV6

Alexandria ALEX

Alex-ID: agm061851997 · Space group: P2_1/m (#11)

Basic Information

Formula
Ti3NbV6
Alex-ID
agm061851997
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
301.90
ų
Cell a
4.3839
Å
Cell b
7.5729
Å
Cell c
9.3737
Å
α angle
75.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3NbV6
Ti
6.00 · 30.0%
Nb
2.00 · 10.0%
V
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
0.0714
eV/atom
Corrected total energy
-175.5038
eV
Raw total energy
-175.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
35.4235
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB3C6_947_spg11

Decomposition

NbV2 Ti V

Computed at

2024-10-15 10:30:15.630812

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: agm061851997).

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 agm061851997
data_agm061851997
_cell_length_a     4.38393
_cell_length_b     7.57293
_cell_length_c     9.37373
_cell_angle_alpha  75.95576
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.89852
_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 0.75000 0.55166 0.59351 1.00000
  Ti2 Ti 0.25000 0.44834 0.40649 1.00000
  Ti3 Ti 0.75000 0.35199 0.19871 1.00000
  Ti4 Ti 0.25000 0.64801 0.80129 1.00000
  Ti5 Ti 0.75000 0.73843 0.99672 1.00000
  Ti6 Ti 0.25000 0.26157 0.00328 1.00000
  Nb1 Nb 0.75000 0.95493 0.39210 1.00000
  Nb2 Nb 0.25000 0.04507 0.60790 1.00000
  V1 V 0.75000 0.42661 0.88067 1.00000
  V2 V 0.25000 0.57339 0.11933 1.00000
  V3 V 0.75000 0.14133 0.80967 1.00000
  V4 V 0.25000 0.85867 0.19033 1.00000
  V5 V 0.75000 0.65800 0.29048 1.00000
  V6 V 0.25000 0.34200 0.70952 1.00000
  V7 V 0.75000 0.23809 0.51477 1.00000
  V8 V 0.25000 0.76191 0.48523 1.00000
  V9 V 0.75000 0.86443 0.70558 1.00000
  V10 V 0.25000 0.13557 0.29442 1.00000
  V11 V 0.75000 0.05140 0.08753 1.00000
  V12 V 0.25000 0.94860 0.91247 1.00000
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