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Zr3Pd2Pb3

Alexandria ALEX

Alex-ID: agm010065005 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Zr3Pd2Pb3
Alex-ID
agm010065005
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.45
ų
Cell a
9.5876
Å
Cell b
9.5876
Å
Cell c
9.5876
Å
α angle
153.45
°
β angle
153.83
°
γ angle
37.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Pd2Pb3
Zr
3.00 · 37.5%
Pd
2.00 · 25.0%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.3089
eV/atom
Corrected total energy
-49.6265
eV
Raw total energy
-49.6265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0693
eV
DOS at Fermi level
4.1488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_294_spg12

Decomposition

Zr5Pb4 ZrPdPb Pb

Computed at

2024-03-19 18:15:30

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: agm010065005).

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 agm010065005
data_agm010065005
_cell_length_a     9.58763
_cell_length_b     9.58763
_cell_length_c     9.58763
_cell_angle_alpha  153.45225
_cell_angle_beta   153.83269
_cell_angle_gamma  37.62040
_cell_volume       173.44624
_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 0.64250 0.14250 0.50000 1.00000
  Zr2 Zr 0.35750 0.85750 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25536 0.25536 0.00000 1.00000
  Pd2 Pd 0.74464 0.74464 0.00000 1.00000
  Pb1 Pb 0.14091 0.64091 0.50000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.85909 0.35909 0.50000 1.00000
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