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Pd2PbAu

Alexandria ALEX

Alex-ID: agm003612971 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pd2PbAu
Alex-ID
agm003612971
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
147.30
ų
Cell a
4.8691
Å
Cell b
4.9003
Å
Cell c
6.1736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2PbAu
Pd
4.00 · 50.0%
Pb
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.1839
eV/atom
Corrected total energy
-36.2138
eV
Raw total energy
-36.2138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_43_spg59

Decomposition

PdAu17 PbAu2 Pd3Pb

Computed at

2022-04-14 20:03:00.991894

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: agm003612971).

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 agm003612971
data_agm003612971
_cell_length_a     4.86908
_cell_length_b     4.90031
_cell_length_c     6.17358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.30165
_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
  Pd1 Pd 0.50000 0.22017 0.25011 1.00000
  Pd2 Pd 0.50000 0.22017 0.74989 1.00000
  Pd3 Pd 0.00000 0.77983 0.75011 1.00000
  Pd4 Pd 0.00000 0.77983 0.24989 1.00000
  Pb1 Pb 0.50000 0.72382 0.50000 1.00000
  Pb2 Pb 0.00000 0.27618 0.00000 1.00000
  Au1 Au 0.00000 0.27289 0.50000 1.00000
  Au2 Au 0.50000 0.72711 0.00000 1.00000
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