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Ta2Ru3

Alexandria ALEX

Alex-ID: agm005408535 · Space group: R-3m (#166)

Basic Information

Formula
Ta2Ru3
Alex-ID
agm005408535
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
81.99
ų
Cell a
10.4517
Å
Cell b
10.4517
Å
Cell c
10.4517
Å
α angle
16.68
°
β angle
16.68
°
γ angle
16.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ru3
Ta
2.00 · 40.0%
Ru
3.00 · 60.0%

Energy & Stability

Energy above hull
0.4525
eV/atom
Formation energy
0.0946
eV/atom
Corrected total energy
-51.0599
eV
Raw total energy
-51.0599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

TaRu Ta3Ru5

Computed at

2023-03-19 11:34:22.292624

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: agm005408535).

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 agm005408535
data_agm005408535
_cell_length_a     10.45173
_cell_length_b     10.45173
_cell_length_c     10.45173
_cell_angle_alpha  16.67584
_cell_angle_beta   16.67584
_cell_angle_gamma  16.67584
_cell_volume       81.99391
_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 0.59914 0.59914 0.59914 1.00000
  Ta2 Ta 0.40086 0.40086 0.40086 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.79609 0.79609 0.79609 1.00000
  Ru3 Ru 0.20391 0.20391 0.20391 1.00000
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