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Ta6NbRe

Alexandria ALEX

Alex-ID: agm005751066 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ta6NbRe
Alex-ID
agm005751066
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
141.97
ų
Cell a
4.6447
Å
Cell b
5.6839
Å
Cell c
5.6839
Å
α angle
71.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6NbRe
Ta
6.00 · 75.0%
Nb
1.00 · 12.5%
Re
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.1019
eV/atom
Corrected total energy
-94.4487
eV
Raw total energy
-94.4487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
10.8389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

Ta4Re Ta2Nb

Computed at

2023-07-25 00:07:54.966837

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: agm005751066).

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 agm005751066
data_agm005751066
_cell_length_a     4.64471
_cell_length_b     5.68389
_cell_length_c     5.68389
_cell_angle_alpha  71.10427
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.96845
_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 0.00000 0.62702 0.87655 1.00000
  Ta2 Ta 0.00000 0.12345 0.37297 1.00000
  Ta3 Ta 0.00000 0.62361 0.37638 1.00000
  Ta4 Ta 0.50000 0.87016 0.61982 1.00000
  Ta5 Ta 0.50000 0.38017 0.12984 1.00000
  Ta6 Ta 0.50000 0.88349 0.11650 1.00000
  Nb1 Nb 0.50000 0.36749 0.63251 1.00000
  Re1 Re 0.00000 0.12455 0.87544 1.00000
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