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Pu5Ge5Pd2

Alexandria ALEX

Alex-ID: agm005659961 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Ge5Pd2
Alex-ID
agm005659961
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.25
ų
Cell a
4.2160
Å
Cell b
7.7753
Å
Cell c
8.4622
Å
α angle
88.84
°
β angle
75.58
°
γ angle
74.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Ge5Pd2
Pu
5.00 · 41.7%
Ge
5.00 · 41.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.4659
eV/atom
Corrected total energy
-110.7233
eV
Raw total energy
-110.7233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
38.7048
Total magnetisation
4.5277
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

PuGe PuGePd

Computed at

2023-06-19 03:05:27.911232

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: agm005659961).

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 agm005659961
data_agm005659961
_cell_length_a     4.21598
_cell_length_b     7.77527
_cell_length_c     8.46218
_cell_angle_alpha  88.83816
_cell_angle_beta   75.57532
_cell_angle_gamma  74.26940
_cell_volume       258.25470
_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 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.42275 0.27264 0.88185 1.00000
  Pu3 Pu 0.34026 0.03458 0.28491 1.00000
  Pu4 Pu 0.65974 0.96542 0.71509 1.00000
  Pu5 Pu 0.57725 0.72736 0.11815 1.00000
  Ge1 Ge 0.91868 0.77549 0.38715 1.00000
  Ge2 Ge 0.23180 0.70393 0.83248 1.00000
  Ge3 Ge 0.76820 0.29607 0.16752 1.00000
  Ge4 Ge 0.08132 0.22451 0.61285 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.84834 0.53391 0.76940 1.00000
  Pd2 Pd 0.15166 0.46609 0.23060 1.00000
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