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TaRu5

Alexandria ALEX

Alex-ID: agm003198673 · Space group: Cm (#8)

Basic Information

Formula
TaRu5
Alex-ID
agm003198673
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.42
ų
Cell a
2.7796
Å
Cell b
5.1760
Å
Cell c
6.4983
Å
α angle
76.61
°
β angle
90.00
°
γ angle
105.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaRu5
Ru
5.00 · 83.3%
Ta
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.0879
eV/atom
Corrected total energy
-58.7592
eV
Raw total energy
-58.7592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Ta3Ru5 Ru

Computed at

2021-12-03 04:44:18.029755

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: agm003198673).

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 agm003198673
data_agm003198673
_cell_length_a     2.77964
_cell_length_b     5.17602
_cell_length_c     6.49829
_cell_angle_alpha  76.61014
_cell_angle_beta   90.00000
_cell_angle_gamma  105.57567
_cell_volume       87.41954
_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
  Ru1 Ru 0.99621 0.99243 0.00034 1.00000
  Ru2 Ru 0.39150 0.78300 0.71926 1.00000
  Ru3 Ru 0.66672 0.33345 0.66169 1.00000
  Ru4 Ru 0.05297 0.10593 0.39363 1.00000
  Ru5 Ru 0.33754 0.67507 0.33882 1.00000
  Ta1 Ta 0.72173 0.44345 0.05293 1.00000
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