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Ta4Nb3V2

Alexandria ALEX

Alex-ID: agm005674518 · Space group: C2/c (#15)

Basic Information

Formula
Ta4Nb3V2
Alex-ID
agm005674518
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
315.73
ų
Cell a
6.3377
Å
Cell b
6.3377
Å
Cell c
8.0887
Å
α angle
96.56
°
β angle
96.56
°
γ angle
99.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Nb3V2
Ta
8.00 · 44.4%
Nb
6.00 · 33.3%
V
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2032
eV/atom
Formation energy
0.1502
eV/atom
Corrected total energy
-189.0096
eV
Raw total energy
-189.0096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
20.9489
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C4_438_spg15

Decomposition

Ta2Nb TaNb4 TaV2

Computed at

2023-06-29 05:33:16.729987

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: agm005674518).

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 agm005674518
data_agm005674518
_cell_length_a     6.33768
_cell_length_b     6.33768
_cell_length_c     8.08871
_cell_angle_alpha  96.56070
_cell_angle_beta   96.56070
_cell_angle_gamma  99.15826
_cell_volume       315.73224
_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 0.06647 0.80939 0.41567 1.00000
  Ta2 Ta 0.19061 0.93353 0.08433 1.00000
  Ta3 Ta 0.93353 0.19061 0.58433 1.00000
  Ta4 Ta 0.80939 0.06647 0.91567 1.00000
  Ta5 Ta 0.83262 0.59169 0.08081 1.00000
  Ta6 Ta 0.40831 0.16738 0.41919 1.00000
  Ta7 Ta 0.16738 0.40831 0.91919 1.00000
  Ta8 Ta 0.59169 0.83262 0.58081 1.00000
  Nb1 Nb 0.96180 0.70306 0.74646 1.00000
  Nb2 Nb 0.29694 0.03820 0.75354 1.00000
  Nb3 Nb 0.03820 0.29694 0.25354 1.00000
  Nb4 Nb 0.70306 0.96180 0.24646 1.00000
  Nb5 Nb 0.38356 0.61644 0.25000 1.00000
  Nb6 Nb 0.61644 0.38356 0.75000 1.00000
  V1 V 0.73752 0.48436 0.41294 1.00000
  V2 V 0.51564 0.26248 0.08706 1.00000
  V3 V 0.26248 0.51564 0.58706 1.00000
  V4 V 0.48436 0.73752 0.91294 1.00000
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