Navigation

HEAS Data Platform · Materials Science Database

Ta3Re2

Alexandria ALEX

Alex-ID: agm005506467 · Space group: Fddd (#70)

Basic Information

Formula
Ta3Re2
Alex-ID
agm005506467
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
171.42
ų
Cell a
8.2285
Å
Cell b
7.3491
Å
Cell c
5.3494
Å
α angle
79.06
°
β angle
61.27
°
γ angle
39.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Re2
Ta
6.00 · 60.0%
Re
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3285
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-121.4658
eV
Raw total energy
-121.4658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0465
eV
DOS at Fermi level
6.6009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Ta5Re3 TaRe

Computed at

2023-03-20 13:18:46.093531

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: agm005506467).

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 agm005506467
data_agm005506467
_cell_length_a     8.22850
_cell_length_b     7.34914
_cell_length_c     5.34942
_cell_angle_alpha  79.06305
_cell_angle_beta   61.27176
_cell_angle_gamma  39.66519
_cell_volume       171.42058
_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 0.60651 0.60651 0.39349 1.00000
  Ta2 Ta 0.39349 0.39349 0.60651 1.00000
  Ta3 Ta 0.64349 0.64349 0.85651 1.00000
  Ta4 Ta 0.85651 0.85651 0.64349 1.00000
  Ta5 Ta 0.00000 0.00000 0.00000 1.00000
  Ta6 Ta 0.25000 0.25000 0.25000 1.00000
  Re1 Re 0.05076 0.05076 0.44924 1.00000
  Re2 Re 0.44924 0.44924 0.05076 1.00000
  Re3 Re 0.19924 0.19924 0.80076 1.00000
  Re4 Re 0.80076 0.80076 0.19924 1.00000
Get direct link