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Ta3ReRu2

Alexandria ALEX

Alex-ID: agm005708462 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3ReRu2
Alex-ID
agm005708462
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.83
ų
Cell a
4.4819
Å
Cell b
7.0924
Å
Cell c
6.4227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3ReRu2
Ta
6.00 · 50.0%
Re
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.3451
eV/atom
Corrected total energy
-137.2562
eV
Raw total energy
-137.2562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
11.6123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Ta6Re5Ru TaRu

Computed at

2023-08-29 21:16:34.731185

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: agm005708462).

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 agm005708462
data_agm005708462
_cell_length_a     4.48189
_cell_length_b     7.09237
_cell_length_c     6.42266
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99989
_cell_angle_gamma  71.69678
_cell_volume       193.82973
_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 0.83202 0.33560 0.75256 1.00000
  Ta2 Ta 0.50000 1.00000 0.24867 1.00000
  Ta3 Ta 0.16798 0.66440 0.24744 1.00000
  Ta4 Ta 0.83203 0.33560 0.24744 1.00000
  Ta5 Ta 0.16797 0.66440 0.75256 1.00000
  Ta6 Ta 0.50000 0.00000 0.75133 1.00000
  Re1 Re 0.33472 0.33032 1.00000 1.00000
  Re2 Re 0.66528 0.66968 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.33480 0.32953 0.50000 1.00000
  Ru4 Ru 0.66520 0.67047 0.50000 1.00000
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