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Ta3ReRu2

Alexandria ALEX

Alex-ID: agm034671154 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta3ReRu2
Alex-ID
agm034671154
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
96.85
ų
Cell a
7.1236
Å
Cell b
7.1236
Å
Cell c
3.1941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3ReRu2
Ta
3.00 · 50.0%
Re
1.00 · 16.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.3508
eV/atom
Corrected total energy
-68.6627
eV
Raw total energy
-68.6627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
5.4550
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Ta6Re5Ru TaRu

Computed at

2025-04-13 17:20:18

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: agm034671154).

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 agm034671154
data_agm034671154
_cell_length_a     7.12358
_cell_length_b     7.12358
_cell_length_c     3.19413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.30600
_cell_volume       96.85379
_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 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.66313 0.33687 0.50000 1.00000
  Ta3 Ta 0.33687 0.66313 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.17124 0.82876 0.00000 1.00000
  Ru2 Ru 0.82876 0.17124 0.00000 1.00000
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