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Pu3(ZnPd2)2

Alexandria ALEX

Alex-ID: agm005647903 · Space group: C2/m (#12)

Basic Information

Formula
Pu3(ZnPd2)2
Alex-ID
agm005647903
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.61
ų
Cell a
4.5850
Å
Cell b
5.7146
Å
Cell c
8.5626
Å
α angle
116.94
°
β angle
90.00
°
γ angle
113.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(ZnPd2)2
Pu
3.00 · 33.3%
Zn
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.4362
eV/atom
Corrected total energy
-70.2496
eV
Raw total energy
-70.2496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
33.4916
Total magnetisation
16.6354
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Pu2Zn3Pd Pu2ZnPd3

Computed at

2023-06-29 08:57:04.304587

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: agm005647903).

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 agm005647903
data_agm005647903
_cell_length_a     4.58499
_cell_length_b     5.71465
_cell_length_c     8.56264
_cell_angle_alpha  116.94335
_cell_angle_beta   90.00000
_cell_angle_gamma  113.65080
_cell_volume       178.60685
_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 0.64475 0.28951 0.68023 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.35525 0.71049 0.31977 1.00000
  Zn1 Zn 0.65420 0.30840 0.32201 1.00000
  Zn2 Zn 0.34580 0.69160 0.67799 1.00000
  Pd1 Pd 0.72117 0.44234 0.06942 1.00000
  Pd2 Pd 0.27883 0.55766 0.93058 1.00000
  Pd3 Pd 0.93062 0.86125 0.61059 1.00000
  Pd4 Pd 0.06938 0.13875 0.38941 1.00000
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