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Ta2Ru

Alexandria ALEX

Alex-ID: agm005432801 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ta2Ru
Alex-ID
agm005432801
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
104.91
ų
Cell a
12.3147
Å
Cell b
12.3147
Å
Cell c
12.3147
Å
α angle
166.29
°
β angle
166.29
°
γ angle
19.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ru
Ta
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4102
eV/atom
Formation energy
0.1046
eV/atom
Corrected total energy
-65.3345
eV
Raw total energy
-65.3345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
5.9149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Ta7Ru3 TaRu

Computed at

2023-03-21 19:34:17.562759

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: agm005432801).

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 agm005432801
data_agm005432801
_cell_length_a     12.31475
_cell_length_b     12.31475
_cell_length_c     12.31475
_cell_angle_alpha  166.28884
_cell_angle_beta   166.28884
_cell_angle_gamma  19.43734
_cell_volume       104.91268
_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 0.57383 0.57383 0.00000 1.00000
  Ta2 Ta 0.42617 0.42617 0.00000 1.00000
  Ta3 Ta 0.32383 0.82383 0.50000 1.00000
  Ta4 Ta 0.17617 0.67617 0.50000 1.00000
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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