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Pd(PtPb4)2

Alexandria ALEX

Alex-ID: agm005941383 · Space group: C2/m (#12)

Basic Information

Formula
Pd(PtPb4)2
Alex-ID
agm005941383
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.49
ų
Cell a
3.9308
Å
Cell b
7.1133
Å
Cell c
12.7747
Å
α angle
121.22
°
β angle
98.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd(PtPb4)2
Pd
1.00 · 9.1%
Pt
2.00 · 18.2%
Pb
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.1214
eV/atom
Corrected total energy
-48.3711
eV
Raw total energy
-48.3711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
5.1126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_426_spg12

Decomposition

PtPb2 PdPb2 PtPb4

Computed at

2023-09-29 12:40:27

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: agm005941383).

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 agm005941383
data_agm005941383
_cell_length_a     3.93082
_cell_length_b     7.11335
_cell_length_c     12.77470
_cell_angle_alpha  121.21725
_cell_angle_beta   98.85019
_cell_angle_gamma  89.99999
_cell_volume       300.49414
_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 0.00000 0.00000 1.00000
  Pt1 Pt 0.16841 0.65289 0.33683 1.00000
  Pt2 Pt 0.83159 0.34711 0.66317 1.00000
  Pb1 Pb 0.60929 0.77395 0.21858 1.00000
  Pb2 Pb 0.36582 0.69959 0.73163 1.00000
  Pb3 Pb 0.23229 0.17213 0.46458 1.00000
  Pb4 Pb 0.02269 0.31514 0.04537 1.00000
  Pb5 Pb 0.76771 0.82787 0.53542 1.00000
  Pb6 Pb 0.63418 0.30041 0.26837 1.00000
  Pb7 Pb 0.39071 0.22605 0.78142 1.00000
  Pb8 Pb 0.97731 0.68486 0.95463 1.00000
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