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Pu12Ge6Pd

Alexandria ALEX

Alex-ID: agm003687293 · Space group: R-3 (#148)

Basic Information

Formula
Pu12Ge6Pd
Alex-ID
agm003687293
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
373.00
ų
Cell a
7.3410
Å
Cell b
7.3410
Å
Cell c
7.3410
Å
α angle
78.04
°
β angle
78.04
°
γ angle
78.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu12Ge6Pd
Pu
12.00 · 63.2%
Ge
6.00 · 31.6%
Pd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.4335
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-204.2610
eV
Raw total energy
-204.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.1449
Total magnetisation
10.6301
μB

Additional Information

Prototype ID

AB6C12_50_spg148

Decomposition

Pu2GePd3 Pu5Ge3 Pu

Computed at

2022-04-13 01:01:15.237263

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: agm003687293).

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 agm003687293
data_agm003687293
_cell_length_a     7.34100
_cell_length_b     7.34100
_cell_length_c     7.34100
_cell_angle_alpha  78.04087
_cell_angle_beta   78.04087
_cell_angle_gamma  78.04087
_cell_volume       373.00335
_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 0.78725 0.48949 0.34676 1.00000
  Pu2 Pu 0.34676 0.78725 0.48949 1.00000
  Pu3 Pu 0.48949 0.34676 0.78725 1.00000
  Pu4 Pu 0.21275 0.51051 0.65324 1.00000
  Pu5 Pu 0.65324 0.21275 0.51051 1.00000
  Pu6 Pu 0.51051 0.65324 0.21275 1.00000
  Pu7 Pu 0.12714 0.07832 0.39417 1.00000
  Pu8 Pu 0.92168 0.60583 0.87286 1.00000
  Pu9 Pu 0.60583 0.87286 0.92168 1.00000
  Pu10 Pu 0.87286 0.92168 0.60583 1.00000
  Pu11 Pu 0.07832 0.39417 0.12714 1.00000
  Pu12 Pu 0.39417 0.12714 0.07832 1.00000
  Ge1 Ge 0.71558 0.92037 0.27799 1.00000
  Ge2 Ge 0.72201 0.28442 0.07963 1.00000
  Ge3 Ge 0.07963 0.72201 0.28442 1.00000
  Ge4 Ge 0.28442 0.07963 0.72201 1.00000
  Ge5 Ge 0.27799 0.71558 0.92037 1.00000
  Ge6 Ge 0.92037 0.27799 0.71558 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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