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Pd5Pt2Pb

Alexandria ALEX

Alex-ID: agm044382634 · Space group: Fmmm (#69)

Basic Information

Formula
Pd5Pt2Pb
Alex-ID
agm044382634
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
130.91
ų
Cell a
7.0519
Å
Cell b
6.4423
Å
Cell c
4.9026
Å
α angle
75.51
°
β angle
62.19
°
γ angle
42.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5Pt2Pb
Pd
5.00 · 62.5%
Pt
2.00 · 25.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.1150
eV/atom
Corrected total energy
-42.7682
eV
Raw total energy
-42.7682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
13.1382
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_953_spg8

Decomposition

Pd3Pt2 Pd2Pt3 Pd3Pb

Computed at

2025-07-01 08:06:14

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: agm044382634).

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 agm044382634
data_agm044382634
_cell_length_a     7.05188
_cell_length_b     6.44227
_cell_length_c     4.90262
_cell_angle_alpha  75.50601
_cell_angle_beta   62.18750
_cell_angle_gamma  42.30649
_cell_volume       130.90668
_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 0.00000 0.00000 1.00000
  Pd2 Pd 0.12851 0.12851 0.37149 1.00000
  Pd3 Pd 0.62851 0.62851 0.87149 1.00000
  Pd4 Pd 0.87149 0.87149 0.62851 1.00000
  Pd5 Pd 0.37149 0.37149 0.12851 1.00000
  Pt1 Pt 0.75573 0.75573 0.24427 1.00000
  Pt2 Pt 0.24427 0.24427 0.75573 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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