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TaPt2Au

Alexandria ALEX

Alex-ID: agm005687744 · Space group: I4/mmm (#139)

Basic Information

Formula
TaPt2Au
Alex-ID
agm005687744
Elements
3
Sites
4
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
66.98
ų
Cell a
4.4524
Å
Cell b
4.4524
Å
Cell c
4.4580
Å
α angle
101.00
°
β angle
113.86
°
γ angle
113.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPt2Au
Ta
1.00 · 25.0%
Pt
2.00 · 50.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
-0.3763
eV/atom
Corrected total energy
-28.8113
eV
Raw total energy
-28.8113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
2.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8558_spg139

Decomposition

TaPt2 Au

Computed at

2023-07-13 15:25:50.538615

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: agm005687744).

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 agm005687744
data_agm005687744
_cell_length_a     4.45236
_cell_length_b     4.45236
_cell_length_c     4.45804
_cell_angle_alpha  100.99958
_cell_angle_beta   113.86475
_cell_angle_gamma  113.81973
_cell_volume       66.98123
_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 0.75000 0.25000 1.00000
  Pt1 Pt 0.00026 0.99999 0.00025 1.00000
  Pt2 Pt 0.99974 0.50001 0.49975 1.00000
  Au1 Au 0.50000 0.25000 0.75000 1.00000
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