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Pd4PbAu8

Alexandria ALEX

Alex-ID: agm097947446 · Space group: P1 (#1)

Basic Information

Formula
Pd4PbAu8
Alex-ID
agm097947446
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.81
ų
Cell a
4.8839
Å
Cell b
7.3288
Å
Cell c
7.8225
Å
α angle
120.18
°
β angle
85.22
°
γ angle
95.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4PbAu8
Pd
4.00 · 30.8%
Pb
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.0223
eV/atom
Corrected total energy
-50.9880
eV
Raw total energy
-50.9880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
6.0555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1471_spg8

Decomposition

PdAu5 PdAu17 Pd3Pb

Computed at

2025-06-18 00:28:42

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: agm097947446).

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 agm097947446
data_agm097947446
_cell_length_a     4.88392
_cell_length_b     7.32879
_cell_length_c     7.82253
_cell_angle_alpha  120.18074
_cell_angle_beta   85.22007
_cell_angle_gamma  95.20310
_cell_volume       240.80952
_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 0.81994 0.91325 0.98052 1.00000
  Pd2 Pd 0.79095 0.05641 0.40142 1.00000
  Pd3 Pd 0.93617 0.62533 0.10170 1.00000
  Pd4 Pd 0.97230 0.48595 0.67737 1.00000
  Pb1 Pb 0.34213 0.87003 0.78468 1.00000
  Au1 Au 0.49601 0.41052 0.45754 1.00000
  Au2 Au 0.79057 0.20582 0.84075 1.00000
  Au3 Au 0.41540 0.67619 0.30082 1.00000
  Au4 Au 0.45685 0.54031 0.89176 1.00000
  Au5 Au 0.00857 0.33182 0.23106 1.00000
  Au6 Au 0.28215 0.13311 0.61036 1.00000
  Au7 Au 0.30295 0.98724 0.19821 1.00000
  Au8 Au 0.88601 0.76401 0.52381 1.00000
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