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Ta2Nb7Ru2

Alexandria ALEX

Alex-ID: agm003326166 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Nb7Ru2
Alex-ID
agm003326166
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.66
ų
Cell a
7.2119
Å
Cell b
5.4214
Å
Cell c
5.4214
Å
α angle
104.53
°
β angle
80.55
°
γ angle
80.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb7Ru2
Ta
2.00 · 18.2%
Nb
7.00 · 63.6%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2420
eV/atom
Formation energy
0.0369
eV/atom
Corrected total energy
-112.3393
eV
Raw total energy
-112.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_312_spg12

Decomposition

Nb7Ru Nb5Ru Ta2NbRu

Computed at

2022-01-22 11:04:12.169458

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: agm003326166).

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 agm003326166
data_agm003326166
_cell_length_a     7.21188
_cell_length_b     5.42138
_cell_length_c     5.42138
_cell_angle_alpha  104.53006
_cell_angle_beta   80.54596
_cell_angle_gamma  80.54596
_cell_volume       197.65943
_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 0.50000 0.31181 0.68819 1.00000
  Ta2 Ta 0.50000 0.68819 0.31181 1.00000
  Nb1 Nb 0.17715 0.09704 0.47654 1.00000
  Nb2 Nb 0.82285 0.52346 0.90296 1.00000
  Nb3 Nb 0.82285 0.90296 0.52346 1.00000
  Nb4 Nb 0.17715 0.47654 0.09704 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Nb6 Nb 0.39006 0.87555 0.87555 1.00000
  Nb7 Nb 0.60994 0.12445 0.12445 1.00000
  Ru1 Ru 0.82964 0.40625 0.40625 1.00000
  Ru2 Ru 0.17036 0.59375 0.59375 1.00000
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