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TaPd3Au4

Alexandria ALEX

Alex-ID: agm003551925 · Space group: Immm (#71)

Basic Information

Formula
TaPd3Au4
Alex-ID
agm003551925
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
136.62
ų
Cell a
4.8213
Å
Cell b
2.9455
Å
Cell c
10.8577
Å
α angle
114.01
°
β angle
102.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPd3Au4
Ta
1.00 · 12.5%
Pd
3.00 · 37.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2356
eV/atom
Formation energy
-0.0030
eV/atom
Corrected total energy
-40.5648
eV
Raw total energy
-40.5648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_343_spg71

Decomposition

PdAu17 Ta(PdAu)2 TaPd3

Computed at

2022-03-22 22:15:41.644547

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: agm003551925).

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 agm003551925
data_agm003551925
_cell_length_a     4.82127
_cell_length_b     2.94550
_cell_length_c     10.85769
_cell_angle_alpha  114.01081
_cell_angle_beta   102.82776
_cell_angle_gamma  90.00000
_cell_volume       136.62489
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.24802 0.24400 0.49604 1.00000
  Pd3 Pd 0.75198 0.75600 0.50396 1.00000
  Au1 Au 0.62729 0.88200 0.25458 1.00000
  Au2 Au 0.37271 0.11800 0.74542 1.00000
  Au3 Au 0.87615 0.62827 0.75230 1.00000
  Au4 Au 0.12385 0.37173 0.24770 1.00000
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