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Ta3NbRe3

Alexandria ALEX

Alex-ID: agm005992796 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta3NbRe3
Alex-ID
agm005992796
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
250.31
ų
Cell a
6.3213
Å
Cell b
6.3213
Å
Cell c
6.2641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3NbRe3
Ta
6.00 · 42.9%
Nb
2.00 · 14.3%
Re
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3475
eV/atom
Formation energy
-0.0253
eV/atom
Corrected total energy
-166.2977
eV
Raw total energy
-166.2977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
8.9104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Ta5Re3 Nb4Re TaRe

Computed at

2023-08-06 09:38:04.323094

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: agm005992796).

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 agm005992796
data_agm005992796
_cell_length_a     6.32134
_cell_length_b     6.32134
_cell_length_c     6.26412
_cell_angle_alpha  89.99996
_cell_angle_beta   89.99997
_cell_angle_gamma  90.13169
_cell_volume       250.30968
_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 0.24996 0.24996 0.50000 1.00000
  Ta2 Ta 0.26522 0.73478 0.50000 1.00000
  Ta3 Ta 0.73478 0.26522 0.50000 1.00000
  Ta4 Ta 0.24789 0.75211 1.00000 1.00000
  Ta5 Ta 0.75211 0.24789 0.00000 1.00000
  Ta6 Ta 0.75004 0.75004 0.50000 1.00000
  Nb1 Nb 0.26874 0.26874 1.00000 1.00000
  Nb2 Nb 0.73126 0.73126 0.00000 1.00000
  Re1 Re 1.00000 1.00000 0.74972 1.00000
  Re2 Re 0.50000 0.00000 0.25024 1.00000
  Re3 Re 0.00000 0.50000 0.25024 1.00000
  Re4 Re 0.50000 1.00000 0.74976 1.00000
  Re5 Re 1.00000 0.50000 0.74976 1.00000
  Re6 Re 0.00000 0.00000 0.25028 1.00000
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