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Ta2Nb3

Alexandria ALEX

Alex-ID: agm012658024 · Space group: R-3m (#166)

Basic Information

Formula
Ta2Nb3
Alex-ID
agm012658024
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
90.95
ų
Cell a
5.4916
Å
Cell b
5.4916
Å
Cell c
5.4916
Å
α angle
50.54
°
β angle
50.54
°
γ angle
50.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb3
Ta
2.00 · 40.0%
Nb
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-53.9881
eV
Raw total energy
-53.9881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3734_spg71

Decomposition

Ta2Nb TaNb4

Computed at

2024-12-08 17:49:54

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: agm012658024).

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 agm012658024
data_agm012658024
_cell_length_a     5.49155
_cell_length_b     5.49155
_cell_length_c     5.49155
_cell_angle_alpha  50.53581
_cell_angle_beta   50.53581
_cell_angle_gamma  50.53581
_cell_volume       90.94860
_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 0.39820 0.39820 0.39820 1.00000
  Ta2 Ta 0.60180 0.60180 0.60180 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.80253 0.80253 0.80253 1.00000
  Nb3 Nb 0.19747 0.19747 0.19747 1.00000
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