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Ta5NbV3

Alexandria ALEX

Alex-ID: agm072201222 · Space group: Fmm2 (#42)

Basic Information

Formula
Ta5NbV3
Alex-ID
agm072201222
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
152.99
ų
Cell a
8.3221
Å
Cell b
7.4349
Å
Cell c
5.0875
Å
α angle
80.95
°
β angle
61.92
°
γ angle
37.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5NbV3
Ta
5.00 · 55.6%
Nb
1.00 · 11.1%
V
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.0168
eV/atom
Corrected total energy
-96.8395
eV
Raw total energy
-96.8395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1260_spg157

Decomposition

Ta2Nb Ta TaV2

Computed at

2024-09-24 23:08:20.600410

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: agm072201222).

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 agm072201222
data_agm072201222
_cell_length_a     8.32209
_cell_length_b     7.43487
_cell_length_c     5.08753
_cell_angle_alpha  80.94728
_cell_angle_beta   61.91640
_cell_angle_gamma  37.13632
_cell_volume       152.98553
_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 0.44819 0.44819 0.55181 1.00000
  Ta2 Ta 0.38765 0.07016 0.92984 1.00000
  Ta3 Ta 0.72340 0.04240 0.95760 1.00000
  Ta4 Ta 0.07016 0.38765 0.61235 1.00000
  Ta5 Ta 0.04240 0.72340 0.27660 1.00000
  Nb1 Nb 0.66268 0.66268 0.33732 1.00000
  V1 V 0.05540 0.05540 0.44460 1.00000
  V2 V 0.55540 0.55540 0.94460 1.00000
  V3 V 0.05509 0.05509 0.94491 1.00000
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