Navigation

HEAS Data Platform · Materials Science Database

Ta2Pd4Au

Alexandria ALEX

Alex-ID: agm003459596 · Space group: P1 (#1)

Basic Information

Formula
Ta2Pd4Au
Alex-ID
agm003459596
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
232.71
ų
Cell a
6.9981
Å
Cell b
7.0141
Å
Cell c
8.1320
Å
α angle
141.04
°
β angle
100.35
°
γ angle
93.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Pd4Au
Ta
4.00 · 28.6%
Pd
8.00 · 57.1%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
-0.2062
eV/atom
Corrected total energy
-98.3945
eV
Raw total energy
-98.3944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
10.0205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_941_spg1

Decomposition

TaPd2 Ta(PdAu)2

Computed at

2022-03-01 01:05:44.056834

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: agm003459596).

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 agm003459596
data_agm003459596
_cell_length_a     6.99809
_cell_length_b     7.01405
_cell_length_c     8.13200
_cell_angle_alpha  141.03660
_cell_angle_beta   100.35059
_cell_angle_gamma  93.84583
_cell_volume       232.71314
_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 0.58788 0.53524 0.79353 1.00000
  Ta2 Ta 0.72925 0.97927 0.41363 1.00000
  Ta3 Ta 0.59192 0.27660 0.26433 1.00000
  Ta4 Ta 0.17233 0.23802 0.63740 1.00000
  Pd1 Pd 0.93022 0.07369 0.20776 1.00000
  Pd2 Pd 0.38230 0.83439 0.43746 1.00000
  Pd3 Pd 0.93480 0.57698 0.70795 1.00000
  Pd4 Pd 0.71100 0.93818 0.77664 1.00000
  Pd5 Pd 0.30660 0.91546 0.15971 1.00000
  Pd6 Pd 0.51326 0.37396 0.00135 1.00000
  Pd7 Pd 0.31521 0.63933 0.64004 1.00000
  Pd8 Pd 0.94320 0.50243 0.99746 1.00000
  Au1 Au 0.95871 0.67315 0.43203 1.00000
  Au2 Au 0.17332 0.19330 0.03071 1.00000
Get direct link