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Pu3Ge5Pd

Alexandria ALEX

Alex-ID: agm072746533 · Space group: Cm (#8)

Basic Information

Formula
Pu3Ge5Pd
Alex-ID
agm072746533
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
189.50
ų
Cell a
5.5417
Å
Cell b
5.7954
Å
Cell c
7.1563
Å
α angle
114.37
°
β angle
113.24
°
γ angle
88.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ge5Pd
Pu
3.00 · 33.3%
Ge
5.00 · 55.6%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.3254
eV/atom
Corrected total energy
-74.2040
eV
Raw total energy
-74.2040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
28.9737
Total magnetisation
5.4275
μB

Additional Information

Prototype ID

AB3C5_857_spg71

Decomposition

PuGe2Pd Pu3Ge5 PuGePd

Computed at

2024-09-24 11:53:06.650839

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: agm072746533).

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 agm072746533
data_agm072746533
_cell_length_a     5.54167
_cell_length_b     5.79540
_cell_length_c     7.15630
_cell_angle_alpha  114.37258
_cell_angle_beta   113.24335
_cell_angle_gamma  88.89968
_cell_volume       189.50470
_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 0.04045 0.84900 0.43920 1.00000
  Pu2 Pu 0.33297 0.25529 0.96292 1.00000
  Pu3 Pu 0.56369 0.37341 0.48649 1.00000
  Ge1 Ge 0.59987 0.76474 0.96308 1.00000
  Ge2 Ge 0.70407 0.03329 0.72772 1.00000
  Ge3 Ge 0.46285 0.77986 0.28737 1.00000
  Ge4 Ge 0.13789 0.45450 0.63831 1.00000
  Ge5 Ge 0.93883 0.26799 0.19790 1.00000
  Pd1 Pd 0.06644 0.81780 0.96295 1.00000
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