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Pd5Pb7

Alexandria ALEX

Alex-ID: agm003293296 · Space group: C2/m (#12)

Basic Information

Formula
Pd5Pb7
Alex-ID
agm003293296
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.22
ų
Cell a
3.6600
Å
Cell b
7.2841
Å
Cell c
11.8310
Å
α angle
103.55
°
β angle
90.00
°
γ angle
104.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5Pb7
Pd
5.00 · 41.7%
Pb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.1475
eV/atom
Corrected total energy
-53.6931
eV
Raw total energy
-53.6931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0578
eV
DOS at Fermi level
5.5625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_28_spg12

Decomposition

PdPb PdPb2

Computed at

2022-01-17 05:06:54.118033

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: agm003293296).

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 agm003293296
data_agm003293296
_cell_length_a     3.66002
_cell_length_b     7.28412
_cell_length_c     11.83097
_cell_angle_alpha  103.54707
_cell_angle_beta   90.00000
_cell_angle_gamma  104.55048
_cell_volume       296.22239
_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 0.11232 0.22464 0.40702 1.00000
  Pd2 Pd 0.88768 0.77536 0.59298 1.00000
  Pd3 Pd 0.28838 0.57675 0.19238 1.00000
  Pd4 Pd 0.71162 0.42325 0.80762 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.24568 0.49136 0.63292 1.00000
  Pb2 Pb 0.75432 0.50864 0.36708 1.00000
  Pb3 Pb 0.94903 0.89806 0.21687 1.00000
  Pb4 Pb 0.05097 0.10194 0.78313 1.00000
  Pb5 Pb 0.65713 0.31425 0.04285 1.00000
  Pb6 Pb 0.50000 0.00000 0.50000 1.00000
  Pb7 Pb 0.34287 0.68575 0.95715 1.00000
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