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TaNb6V

Alexandria ALEX

Alex-ID: agm005751121 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TaNb6V
Alex-ID
agm005751121
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
142.31
ų
Cell a
4.6428
Å
Cell b
5.7092
Å
Cell c
5.7092
Å
α angle
109.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb6V
Ta
1.00 · 12.5%
Nb
6.00 · 75.0%
V
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-81.1952
eV
Raw total energy
-81.1952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.2165
Total magnetisation
0.6133
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

Ta3NbV8 TaNb10 TaV2

Computed at

2023-07-25 07:11:53.241160

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: agm005751121).

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 agm005751121
data_agm005751121
_cell_length_a     4.64283
_cell_length_b     5.70918
_cell_length_c     5.70918
_cell_angle_alpha  109.88471
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.30920
_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
  Ta1 Ta 0.50000 0.62502 0.37498 1.00000
  Nb1 Nb 0.50000 0.12494 0.37503 1.00000
  Nb2 Nb 0.50000 0.62497 0.87506 1.00000
  Nb3 Nb 0.00000 0.36742 0.11741 1.00000
  Nb4 Nb 0.00000 0.88259 0.63258 1.00000
  Nb5 Nb 0.00000 0.37623 0.62377 1.00000
  Nb6 Nb 0.00000 0.87378 0.12622 1.00000
  V1 V 0.50000 0.12505 0.87495 1.00000
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