Navigation

HEAS Data Platform · Materials Science Database

Pt3PbAu2

Alexandria ALEX

Alex-ID: agm038367692 · Space group: P6/mmm (#191)

Basic Information

Formula
Pt3PbAu2
Alex-ID
agm038367692
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
119.38
ų
Cell a
5.4897
Å
Cell b
5.4897
Å
Cell c
4.5740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3PbAu2
Pt
3.00 · 50.0%
Pb
1.00 · 16.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-28.3617
eV
Raw total energy
-28.3617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1307
eV
DOS at Fermi level
3.5241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

PtPb Pt PtAu6

Computed at

2024-09-13 13:22:01.127017

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: agm038367692).

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 agm038367692
data_agm038367692
_cell_length_a     5.48970
_cell_length_b     5.48970
_cell_length_c     4.57396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       119.37670
_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 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.33333 0.66667 0.00000 1.00000
  Au2 Au 0.66667 0.33333 0.00000 1.00000
Get direct link