Navigation

HEAS Data Platform · Materials Science Database

Pd7PbAu2

Alexandria ALEX

Alex-ID: agm003512944 · Space group: Cmmm (#65)

Basic Information

Formula
Pd7PbAu2
Alex-ID
agm003512944
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.20
ų
Cell a
4.4459
Å
Cell b
7.6164
Å
Cell c
7.6164
Å
α angle
122.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd7PbAu2
Pd
7.00 · 70.0%
Pb
1.00 · 10.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4823
eV/atom
Formation energy
0.3298
eV/atom
Corrected total energy
-43.3153
eV
Raw total energy
-43.3153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
12.9201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Pd8PbAu2 Pd3Pb PdAu

Computed at

2022-03-13 06:27:43.695986

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: agm003512944).

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 agm003512944
data_agm003512944
_cell_length_a     4.44585
_cell_length_b     7.61639
_cell_length_c     7.61639
_cell_angle_alpha  122.62842
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.20071
_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 0.00000 0.80419 0.19581 1.00000
  Pd2 Pd 0.00000 0.19581 0.80419 1.00000
  Pd3 Pd 0.50000 0.07625 0.28615 1.00000
  Pd4 Pd 0.50000 0.92375 0.71385 1.00000
  Pd5 Pd 0.50000 0.28615 0.07625 1.00000
  Pd6 Pd 0.50000 0.71385 0.92375 1.00000
  Pd7 Pd 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.70016 0.29984 1.00000
  Au2 Au 0.50000 0.29984 0.70016 1.00000
Get direct link