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PdPb4

Alexandria ALEX

Alex-ID: agm040499161 · Space group: I4/mmm (#139)

Basic Information

Formula
PdPb4
Alex-ID
agm040499161
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.09
ų
Cell a
3.4644
Å
Cell b
3.4644
Å
Cell c
11.6293
Å
α angle
80.95
°
β angle
99.05
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPb4
Pd
1.00 · 20.0%
Pb
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.1012
eV/atom
Corrected total energy
-20.5320
eV
Raw total energy
-20.5320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
2.2820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_3_spg139

Decomposition

PdPb4

Computed at

2025-04-16 03:22:54

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: agm040499161).

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 agm040499161
data_agm040499161
_cell_length_a     3.46442
_cell_length_b     3.46442
_cell_length_c     11.62928
_cell_angle_alpha  80.94563
_cell_angle_beta   99.05437
_cell_angle_gamma  90.27668
_cell_volume       136.09203
_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
  Pb1 Pb 0.19639 0.80361 0.39197 1.00000
  Pb2 Pb 0.80361 0.19639 0.60803 1.00000
  Pb3 Pb 0.42043 0.57957 0.84715 1.00000
  Pb4 Pb 0.57957 0.42043 0.15285 1.00000
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