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PuZnPd

Alexandria ALEX

Alex-ID: agm003604754 · Space group: P4/nmm (#129)

Basic Information

Formula
PuZnPd
Alex-ID
agm003604754
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
122.48
ų
Cell a
4.0616
Å
Cell b
4.0619
Å
Cell c
7.4243
Å
α angle
89.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZnPd
Pu
2.00 · 33.3%
Zn
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.3579
eV/atom
Corrected total energy
-43.7531
eV
Raw total energy
-43.7531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
22.2263
Total magnetisation
11.6971
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Pu2Zn3Pd Pu2ZnPd3

Computed at

2022-03-10 08:50:10.083305

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: agm003604754).

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 agm003604754
data_agm003604754
_cell_length_a     4.06162
_cell_length_b     4.06185
_cell_length_c     7.42425
_cell_angle_alpha  89.94745
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99719
_cell_volume       122.48291
_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
  Pu1 Pu 0.11041 0.37324 0.70444 1.00000
  Pu2 Pu 0.61041 0.87220 0.40817 1.00000
  Zn1 Zn 0.11012 0.87237 0.05638 1.00000
  Zn2 Zn 0.61011 0.37256 0.05628 1.00000
  Pd1 Pd 0.11029 0.37208 0.28833 1.00000
  Pd2 Pd 0.61030 0.87324 0.82433 1.00000
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