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TaRu2

Alexandria ALEX

Alex-ID: agm005478569 · Space group: Cm (#8)

Basic Information

Formula
TaRu2
Alex-ID
agm005478569
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.97
ų
Cell a
5.2450
Å
Cell b
5.2450
Å
Cell c
6.5592
Å
α angle
77.65
°
β angle
77.65
°
γ angle
31.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaRu2
Ta
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
-0.1190
eV/atom
Corrected total energy
-61.5228
eV
Raw total energy
-61.5228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
5.8409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Ta3Ru5 Ru

Computed at

2023-03-21 19:06:19.867862

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: agm005478569).

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 agm005478569
data_agm005478569
_cell_length_a     5.24501
_cell_length_b     5.24501
_cell_length_c     6.55920
_cell_angle_alpha  77.64763
_cell_angle_beta   77.64763
_cell_angle_gamma  31.51722
_cell_volume       91.96827
_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 0.95610 0.95610 0.60495 1.00000
  Ta2 Ta 0.26486 0.26486 0.95979 1.00000
  Ru1 Ru 0.99445 0.99445 0.00233 1.00000
  Ru2 Ru 0.60895 0.60895 0.27568 1.00000
  Ru3 Ru 0.33215 0.33215 0.33124 1.00000
  Ru4 Ru 0.67682 0.67682 0.65935 1.00000
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