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Pu2Zr5Pd2

Alexandria ALEX

Alex-ID: agm009609243 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Zr5Pd2
Alex-ID
agm009609243
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.44
ų
Cell a
5.7473
Å
Cell b
5.7473
Å
Cell c
9.2434
Å
α angle
62.22
°
β angle
62.22
°
γ angle
47.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zr5Pd2
Pu
2.00 · 22.2%
Zr
5.00 · 55.6%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.1802
eV/atom
Corrected total energy
-83.4119
eV
Raw total energy
-83.4119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
15.2112
Total magnetisation
10.3257
μB

Additional Information

Prototype ID

A2B2C5_923_spg12

Decomposition

Zr2Pd Pu Zr

Computed at

2024-03-09 02:55:37.282126

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: agm009609243).

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 agm009609243
data_agm009609243
_cell_length_a     5.74732
_cell_length_b     5.74732
_cell_length_c     9.24342
_cell_angle_alpha  62.22336
_cell_angle_beta   62.22336
_cell_angle_gamma  47.74645
_cell_volume       194.44497
_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 0.34908 0.34908 0.88216 1.00000
  Pu2 Pu 0.65092 0.65092 0.11784 1.00000
  Zr1 Zr 0.04325 0.04325 0.63676 1.00000
  Zr2 Zr 0.31222 0.31222 0.24455 1.00000
  Zr3 Zr 0.68778 0.68778 0.75545 1.00000
  Zr4 Zr 0.95675 0.95675 0.36324 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.65654 0.65654 0.42930 1.00000
  Pd2 Pd 0.34346 0.34346 0.57070 1.00000
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