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Ta(Nb3Ru)2

Alexandria ALEX

Alex-ID: agm005690655 · Space group: C2/m (#12)

Basic Information

Formula
Ta(Nb3Ru)2
Alex-ID
agm005690655
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.94
ų
Cell a
3.1860
Å
Cell b
7.1385
Å
Cell c
7.8674
Å
α angle
63.02
°
β angle
85.40
°
γ angle
79.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(Nb3Ru)2
Ta
1.00 · 11.1%
Nb
6.00 · 66.7%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-0.0685
eV/atom
Corrected total energy
-91.4393
eV
Raw total energy
-91.4393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

TaNb2Ru Nb3Ru Nb5Ru

Computed at

2023-07-08 20:15:21.756602

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: agm005690655).

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 agm005690655
data_agm005690655
_cell_length_a     3.18598
_cell_length_b     7.13846
_cell_length_c     7.86744
_cell_angle_alpha  63.02053
_cell_angle_beta   85.39643
_cell_angle_gamma  79.80989
_cell_volume       156.94078
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.17809 0.84076 0.67019 1.00000
  Nb2 Nb 0.82191 0.15924 0.32981 1.00000
  Nb3 Nb 0.33310 0.33553 1.00000 1.00000
  Nb4 Nb 0.17809 0.51095 0.32981 1.00000
  Nb5 Nb 0.82191 0.48905 0.67019 1.00000
  Nb6 Nb 0.66690 0.66447 0.00000 1.00000
  Ru1 Ru 0.50000 0.84073 0.31854 1.00000
  Ru2 Ru 0.50000 0.15927 0.68146 1.00000
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