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Ta2Pd12Au5

Alexandria ALEX

Alex-ID: agm003370804 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Pd12Au5
Alex-ID
agm003370804
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.31
ų
Cell a
7.8245
Å
Cell b
7.3869
Å
Cell c
6.5346
Å
α angle
90.95
°
β angle
90.00
°
γ angle
121.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Pd12Au5
Ta
2.00 · 10.5%
Pd
12.00 · 63.2%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.1591
eV/atom
Corrected total energy
-105.4288
eV
Raw total energy
-105.4288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

PdAu3 TaPd5Au2 TaPd6Au

Computed at

2022-02-07 09:03:37.011449

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: agm003370804).

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 agm003370804
data_agm003370804
_cell_length_a     7.82450
_cell_length_b     7.38695
_cell_length_c     6.53461
_cell_angle_alpha  90.94771
_cell_angle_beta   90.00000
_cell_angle_gamma  121.97955
_cell_volume       320.31375
_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 0.70656 1.00000 1.00000 1.00000
  Ta2 Ta 0.29344 0.00000 0.00000 1.00000
  Pd1 Pd 0.90815 0.81630 0.10820 1.00000
  Pd2 Pd 0.03508 0.70047 0.75629 1.00000
  Pd3 Pd 0.66539 0.70047 0.75629 1.00000
  Pd4 Pd 0.17215 0.75385 0.33466 1.00000
  Pd5 Pd 0.58170 0.75385 0.33466 1.00000
  Pd6 Pd 0.45140 0.90281 0.68617 1.00000
  Pd7 Pd 0.54860 0.09719 0.31383 1.00000
  Pd8 Pd 0.82785 0.24615 0.66534 1.00000
  Pd9 Pd 0.41830 0.24615 0.66534 1.00000
  Pd10 Pd 0.96492 0.29953 0.24371 1.00000
  Pd11 Pd 0.33461 0.29953 0.24371 1.00000
  Pd12 Pd 0.09185 0.18370 0.89180 1.00000
  Au1 Au 0.24020 0.48041 0.57847 1.00000
  Au2 Au 0.30711 0.61422 0.00850 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.69289 0.38578 0.99150 1.00000
  Au5 Au 0.75980 0.51959 0.42153 1.00000
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