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Ta2NbRu2

Alexandria ALEX

Alex-ID: agm003003256 · Space group: P4/mbm (#127)

Basic Information

Formula
Ta2NbRu2
Alex-ID
agm003003256
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
170.22
ų
Cell a
7.5165
Å
Cell b
7.5165
Å
Cell c
3.0128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2NbRu2
Ru
4.00 · 40.0%
Nb
2.00 · 20.0%
Ta
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2463
eV/atom
Formation energy
-0.0799
eV/atom
Corrected total energy
-105.4522
eV
Raw total energy
-105.4522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

TaNbRu TaRu

Computed at

2017-11-05 10:19:17

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: agm003003256).

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 agm003003256
data_agm003003256
_cell_length_a     7.51654
_cell_length_b     7.51654
_cell_length_c     3.01275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.21582
_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 0.36438 0.86438 0.00000 1.00000
  Ru2 Ru 0.86438 0.63562 0.00000 1.00000
  Ru3 Ru 0.63562 0.13562 0.00000 1.00000
  Ru4 Ru 0.13562 0.36438 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.16197 0.66197 0.50000 1.00000
  Ta2 Ta 0.66197 0.83803 0.50000 1.00000
  Ta3 Ta 0.83803 0.33803 0.50000 1.00000
  Ta4 Ta 0.33803 0.16197 0.50000 1.00000
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