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ZrPd5Pb

Alexandria ALEX

Alex-ID: agm005805804 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ZrPd5Pb
Alex-ID
agm005805804
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
132.58
ų
Cell a
4.7892
Å
Cell b
4.7892
Å
Cell c
5.7801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPd5Pb
Zr
1.00 · 14.3%
Pd
5.00 · 71.4%
Pb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2944
eV/atom
Formation energy
-0.2917
eV/atom
Corrected total energy
-40.2623
eV
Raw total energy
-40.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
4.2417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

ZrPd9Pb2 PdPb ZrPd3

Computed at

2023-07-15 10:20:12.817984

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: agm005805804).

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 agm005805804
data_agm005805804
_cell_length_a     4.78925
_cell_length_b     4.78925
_cell_length_c     5.78014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00005
_cell_volume       132.57830
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.75749 1.00000
  Pd2 Pd 0.00000 0.50000 0.24251 1.00000
  Pd3 Pd 0.50000 0.00000 0.75749 1.00000
  Pd4 Pd 0.50000 0.00000 0.24251 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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