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Ta3ReRu5

Alexandria ALEX

Alex-ID: agm072369746 · Space group: Imm2 (#44)

Basic Information

Formula
Ta3ReRu5
Alex-ID
agm072369746
Elements
3
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
139.58
ų
Cell a
6.2606
Å
Cell b
6.2606
Å
Cell c
6.2606
Å
α angle
143.16
°
β angle
96.13
°
γ angle
95.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3ReRu5
Ta
3.00 · 33.3%
Re
1.00 · 11.1%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.2136
eV/atom
Corrected total energy
-96.3079
eV
Raw total energy
-96.3079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
5.8263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1190_spg8

Decomposition

ReRu TaRe Ta3Ru5

Computed at

2024-09-24 19:17:35.112585

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: agm072369746).

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 agm072369746
data_agm072369746
_cell_length_a     6.26060
_cell_length_b     6.26060
_cell_length_c     6.26060
_cell_angle_alpha  143.16158
_cell_angle_beta   96.13086
_cell_angle_gamma  95.32879
_cell_volume       139.58154
_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 0.64264 0.18836 0.45428 1.00000
  Ta2 Ta 0.26593 0.81164 0.45428 1.00000
  Ta3 Ta 0.25812 0.50000 0.75812 1.00000
  Re1 Re 0.62661 0.50000 0.12661 1.00000
  Ru1 Ru 0.93616 0.50000 0.43616 1.00000
  Ru2 Ru 0.27919 0.16685 0.11234 1.00000
  Ru3 Ru 0.93095 0.15629 0.77466 1.00000
  Ru4 Ru 0.94548 0.83315 0.11234 1.00000
  Ru5 Ru 0.61837 0.84371 0.77466 1.00000
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