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Ta5Ru3

Alexandria ALEX

Alex-ID: agm010196587 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta5Ru3
Alex-ID
agm010196587
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.48
ų
Cell a
7.1391
Å
Cell b
7.1387
Å
Cell c
4.5411
Å
α angle
71.46
°
β angle
71.45
°
γ angle
37.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Ru3
Ta
5.00 · 62.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-89.5491
eV
Raw total energy
-89.5491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_46_spg5

Decomposition

Ta7Ru3 TaRu

Computed at

2024-05-15 12:47:25.564321

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: agm010196587).

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 agm010196587
data_agm010196587
_cell_length_a     7.13908
_cell_length_b     7.13868
_cell_length_c     4.54114
_cell_angle_alpha  71.45931
_cell_angle_beta   71.44978
_cell_angle_gamma  37.09091
_cell_volume       131.48440
_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 0.37477 0.37477 0.12523 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Ta3 Ta 0.62523 0.62523 0.87477 1.00000
  Ta4 Ta 0.87477 0.87477 0.62523 1.00000
  Ta5 Ta 0.12523 0.12523 0.37477 1.00000
  Ru1 Ru 0.25417 0.25417 0.74583 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.74583 0.74583 0.25417 1.00000
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