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Ta6Nb

Alexandria ALEX

Alex-ID: agm005547005 · Space group: R-3 (#148)

Basic Information

Formula
Ta6Nb
Alex-ID
agm005547005
Elements
2
Sites
7
Space group
R-3 (#148)
Crystal system
trigonal
Volume
127.87
ų
Cell a
2.8493
Å
Cell b
7.2609
Å
Cell c
7.2609
Å
α angle
118.32
°
β angle
97.52
°
γ angle
97.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Nb
Ta
6.00 · 85.7%
Nb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-81.2162
eV
Raw total energy
-81.2162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_8_spg148

Decomposition

Ta2Nb Ta

Computed at

2023-05-29 08:54:27.055867

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: agm005547005).

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 agm005547005
data_agm005547005
_cell_length_a     2.84931
_cell_length_b     7.26087
_cell_length_c     7.26087
_cell_angle_alpha  118.31602
_cell_angle_beta   97.51621
_cell_angle_gamma  97.51622
_cell_volume       127.86519
_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 0.63603 0.57095 0.85706 1.00000
  Ta2 Ta 0.77897 0.14294 0.71389 1.00000
  Ta3 Ta 0.93492 0.71389 0.57095 1.00000
  Ta4 Ta 0.06508 0.28611 0.42905 1.00000
  Ta5 Ta 0.22103 0.85706 0.28611 1.00000
  Ta6 Ta 0.36397 0.42905 0.14294 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
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