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TaPd2PtAu

Alexandria ALEX

Alex-ID: agm005010360 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TaPd2PtAu
Alex-ID
agm005010360
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
181.22
ų
Cell a
4.4411
Å
Cell b
7.0371
Å
Cell c
5.9441
Å
α angle
102.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPd2PtAu
Ta
2.00 · 20.0%
Pd
4.00 · 40.0%
Pt
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2487
eV/atom
Formation energy
-0.2116
eV/atom
Corrected total energy
-65.3231
eV
Raw total energy
-65.3231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
5.0765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1537_spg11

Decomposition

TaPd2Pt Ta(PdAu)2 PdAu17 TaPdPt2

Computed at

2022-07-05 00:13:34.270168

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: agm005010360).

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 agm005010360
data_agm005010360
_cell_length_a     4.44106
_cell_length_b     7.03712
_cell_length_c     5.94414
_cell_angle_alpha  102.70618
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.21847
_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 0.25000 0.79297 0.94102 1.00000
  Ta2 Ta 0.75000 0.20703 0.05898 1.00000
  Pd1 Pd 0.75000 0.53637 0.38333 1.00000
  Pd2 Pd 0.25000 0.46363 0.61667 1.00000
  Pd3 Pd 0.75000 0.54355 0.88092 1.00000
  Pd4 Pd 0.25000 0.45645 0.11908 1.00000
  Pt1 Pt 0.25000 0.11253 0.80846 1.00000
  Pt2 Pt 0.75000 0.88747 0.19154 1.00000
  Au1 Au 0.25000 0.80686 0.44761 1.00000
  Au2 Au 0.75000 0.19314 0.55239 1.00000
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