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Ta2Nb2Re

Alexandria ALEX

Alex-ID: agm003401433 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Nb2Re
Alex-ID
agm003401433
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.74
ų
Cell a
5.5594
Å
Cell b
5.5292
Å
Cell c
7.2780
Å
α angle
81.45
°
β angle
72.79
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb2Re
Ta
4.00 · 40.0%
Nb
4.00 · 40.0%
Re
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5485
eV/atom
Formation energy
0.3318
eV/atom
Corrected total energy
-109.2677
eV
Raw total energy
-109.2676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0636
eV
DOS at Fermi level
8.7947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1554_spg12

Decomposition

TaNb10 Nb4Re Ta2Re

Computed at

2022-02-11 06:01:34.676183

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: agm003401433).

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 agm003401433
data_agm003401433
_cell_length_a     5.55944
_cell_length_b     5.52923
_cell_length_c     7.27803
_cell_angle_alpha  81.44667
_cell_angle_beta   72.79187
_cell_angle_gamma  59.81911
_cell_volume       184.73809
_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 0.61650 0.50044 0.70229 1.00000
  Ta2 Ta 0.38350 0.49956 0.29771 1.00000
  Ta3 Ta 0.11694 0.49956 0.70229 1.00000
  Ta4 Ta 0.88306 0.50044 0.29771 1.00000
  Nb1 Nb 0.79821 0.00000 0.42500 1.00000
  Nb2 Nb 0.41770 0.00000 0.19237 1.00000
  Nb3 Nb 0.58230 1.00000 0.80763 1.00000
  Nb4 Nb 0.20179 1.00000 0.57500 1.00000
  Re1 Re 0.13236 0.73529 1.00000 1.00000
  Re2 Re 0.86764 0.26471 0.00000 1.00000
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