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PtPb3Au2

Alexandria ALEX

Alex-ID: agm005736613 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PtPb3Au2
Alex-ID
agm005736613
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
594.30
ų
Cell a
4.0370
Å
Cell b
11.8770
Å
Cell c
12.3951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtPb3Au2
Pt
4.00 · 16.7%
Pb
12.00 · 50.0%
Au
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.0885
eV/atom
Corrected total energy
-97.1945
eV
Raw total energy
-97.1945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
10.5463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2905_spg62

Decomposition

Pt2Pb4Au PbAu2 PbAu

Computed at

2023-08-24 13:14:04.231104

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: agm005736613).

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 agm005736613
data_agm005736613
_cell_length_a     4.03696
_cell_length_b     11.87695
_cell_length_c     12.39509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00013
_cell_volume       594.30423
_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
  Pt1 Pt 0.25000 0.14544 0.13493 1.00000
  Pt2 Pt 0.75000 0.85456 0.86507 1.00000
  Pt3 Pt 0.75000 0.64544 0.36507 1.00000
  Pt4 Pt 0.25000 0.35456 0.63493 1.00000
  Pb1 Pb 0.25000 0.38041 0.04932 1.00000
  Pb2 Pb 0.75000 0.61959 0.95068 1.00000
  Pb3 Pb 0.75000 0.88041 0.45068 1.00000
  Pb4 Pb 0.25000 0.11959 0.54932 1.00000
  Pb5 Pb 0.25000 0.72529 0.23052 1.00000
  Pb6 Pb 0.75000 0.27471 0.76948 1.00000
  Pb7 Pb 0.75000 0.22529 0.26948 1.00000
  Pb8 Pb 0.25000 0.77471 0.73052 1.00000
  Pb9 Pb 0.25000 0.46234 0.37326 1.00000
  Pb10 Pb 0.75000 0.53766 0.62674 1.00000
  Pb11 Pb 0.75000 0.96234 0.12674 1.00000
  Pb12 Pb 0.25000 0.03766 0.87326 1.00000
  Au1 Au 0.25000 0.69239 0.51502 1.00000
  Au2 Au 0.75000 0.30761 0.48498 1.00000
  Au3 Au 0.75000 0.19239 0.98498 1.00000
  Au4 Au 0.25000 0.80761 0.01502 1.00000
  Au5 Au 0.25000 0.00950 0.32441 1.00000
  Au6 Au 0.75000 0.99050 0.67559 1.00000
  Au7 Au 0.75000 0.50950 0.17559 1.00000
  Au8 Au 0.25000 0.49050 0.82441 1.00000
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