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Ta(NbRe)3

Alexandria ALEX

Alex-ID: agm005992807 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta(NbRe)3
Alex-ID
agm005992807
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
250.79
ų
Cell a
6.3281
Å
Cell b
6.3281
Å
Cell c
6.2626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(NbRe)3
Ta
2.00 · 14.3%
Nb
6.00 · 42.9%
Re
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3224
eV/atom
Formation energy
0.0140
eV/atom
Corrected total energy
-158.6170
eV
Raw total energy
-158.6170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
8.0370
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Ta2NbRe3 TaNb2Re3 Nb2Re

Computed at

2023-08-06 09:32:20.066668

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: agm005992807).

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 agm005992807
data_agm005992807
_cell_length_a     6.32811
_cell_length_b     6.32811
_cell_length_c     6.26260
_cell_angle_alpha  89.99992
_cell_angle_beta   89.99992
_cell_angle_gamma  89.88887
_cell_volume       250.78545
_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 0.24549 0.24549 1.00000 1.00000
  Ta2 Ta 0.75451 0.75451 0.00000 1.00000
  Nb1 Nb 0.26763 0.26763 0.50000 1.00000
  Nb2 Nb 0.24872 0.75128 0.50000 1.00000
  Nb3 Nb 0.75128 0.24872 0.50000 1.00000
  Nb4 Nb 0.26951 0.73049 0.00000 1.00000
  Nb5 Nb 0.73049 0.26951 1.00000 1.00000
  Nb6 Nb 0.73237 0.73237 0.50000 1.00000
  Re1 Re 1.00000 1.00000 0.74964 1.00000
  Re2 Re 0.50000 0.00000 0.24962 1.00000
  Re3 Re 0.00000 0.50000 0.24962 1.00000
  Re4 Re 0.50000 1.00000 0.75038 1.00000
  Re5 Re 1.00000 0.50000 0.75038 1.00000
  Re6 Re 0.00000 0.00000 0.25036 1.00000
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