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TaNbV2

Alexandria ALEX

Alex-ID: agm005669834 · Space group: P2/m (#10)

Basic Information

Formula
TaNbV2
Alex-ID
agm005669834
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
128.45
ų
Cell a
2.8191
Å
Cell b
10.3040
Å
Cell c
7.1270
Å
α angle
111.54
°
β angle
132.15
°
γ angle
56.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbV2
Ta
2.00 · 25.0%
Nb
2.00 · 25.0%
V
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1668
eV/atom
Formation energy
0.0757
eV/atom
Corrected total energy
-79.7137
eV
Raw total energy
-79.7137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.2544
Total magnetisation
-0.0137
μB

Additional Information

Prototype ID

ABC2_4451_spg38

Decomposition

Ta3NbV8 TaNb10 TaV2

Computed at

2023-07-14 18:09:20.079722

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: agm005669834).

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 agm005669834
data_agm005669834
_cell_length_a     2.81914
_cell_length_b     10.30399
_cell_length_c     7.12700
_cell_angle_alpha  111.53879
_cell_angle_beta   132.14687
_cell_angle_gamma  56.80774
_cell_volume       128.45129
_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 0.50026 0.74987 0.50000 1.00000
  Ta2 Ta 0.49974 0.25013 0.50000 1.00000
  Nb1 Nb 0.00003 0.24998 1.00000 1.00000
  Nb2 Nb 0.99997 0.75002 0.00000 1.00000
  V1 V 0.23247 0.50003 0.25117 1.00000
  V2 V 0.76753 0.49997 0.74883 1.00000
  V3 V 0.23366 0.00003 0.25175 1.00000
  V4 V 0.76634 0.99997 0.74825 1.00000
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