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AlPd5Pb

Alexandria ALEX

Alex-ID: agm005805813 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AlPd5Pb
Alex-ID
agm005805813
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
119.12
ų
Cell a
4.1122
Å
Cell b
4.1122
Å
Cell c
7.0441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPd5Pb
Al
1.00 · 14.3%
Pd
5.00 · 71.4%
Pb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.4319
eV/atom
Corrected total energy
-36.4412
eV
Raw total energy
-36.4412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

AlPd2 Pd3Pb

Computed at

2023-07-13 19:13:31.523093

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: agm005805813).

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 agm005805813
data_agm005805813
_cell_length_a     4.11217
_cell_length_b     4.11219
_cell_length_c     7.04413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.11659
_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
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.79196 1.00000
  Pd2 Pd 0.00000 0.50000 0.20804 1.00000
  Pd3 Pd 0.50000 0.00000 0.79197 1.00000
  Pd4 Pd 0.50000 0.00000 0.20803 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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