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Ta2Pd6Ru

Alexandria ALEX

Alex-ID: agm005672685 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Pd6Ru
Alex-ID
agm005672685
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.29
ų
Cell a
3.8779
Å
Cell b
6.3061
Å
Cell c
6.3576
Å
α angle
107.73
°
β angle
107.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Pd6Ru
Ta
2.00 · 22.2%
Pd
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.3540
eV/atom
Corrected total energy
-67.3237
eV
Raw total energy
-67.3237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
7.0238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

TaPd3 Ru

Computed at

2023-07-09 07:49:58.340024

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: agm005672685).

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 agm005672685
data_agm005672685
_cell_length_a     3.87788
_cell_length_b     6.30606
_cell_length_c     6.35755
_cell_angle_alpha  107.72910
_cell_angle_beta   107.75708
_cell_angle_gamma  90.00000
_cell_volume       140.28871
_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 0.94296 0.19077 0.88591 1.00000
  Ta2 Ta 0.05704 0.80923 0.11409 1.00000
  Pd1 Pd 0.39478 0.83819 0.78955 1.00000
  Pd2 Pd 0.60522 0.16181 0.21045 1.00000
  Pd3 Pd 0.71962 0.83552 0.43923 1.00000
  Pd4 Pd 0.16532 0.50000 0.33064 1.00000
  Pd5 Pd 0.28038 0.16448 0.56077 1.00000
  Pd6 Pd 0.83468 0.50000 0.66936 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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