Navigation

HEAS Data Platform · Materials Science Database

Pu2GePd3

Alexandria ALEX

Alex-ID: agm012256238 · Space group: Fmmm (#69)

Basic Information

Formula
Pu2GePd3
Alex-ID
agm012256238
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
228.35
ų
Cell a
9.4957
Å
Cell b
8.7636
Å
Cell c
5.5431
Å
α angle
79.71
°
β angle
65.24
°
γ angle
35.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2GePd3
Pu
4.00 · 33.3%
Ge
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-0.5195
eV/atom
Corrected total energy
-103.9536
eV
Raw total energy
-103.9536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
37.5825
Total magnetisation
21.3971
μB

Additional Information

Prototype ID

AB2C3_1915_spg2

Decomposition

Pu2GePd3

Computed at

2025-04-14 01:40:18

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: agm012256238).

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 agm012256238
data_agm012256238
_cell_length_a     9.49567
_cell_length_b     8.76364
_cell_length_c     5.54314
_cell_angle_alpha  79.70700
_cell_angle_beta   65.23818
_cell_angle_gamma  35.05482
_cell_volume       228.34951
_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 0.75000 0.75000 0.75000 1.00000
  Pu2 Pu 0.74481 0.25519 0.25519 1.00000
  Pu3 Pu 0.25000 0.25000 0.25000 1.00000
  Pu4 Pu 0.25519 0.74481 0.74481 1.00000
  Ge1 Ge 0.16632 0.16632 0.83368 1.00000
  Ge2 Ge 0.83368 0.83368 0.16632 1.00000
  Pd1 Pd 0.32466 0.84650 0.15350 1.00000
  Pd2 Pd 0.15350 0.67534 0.32466 1.00000
  Pd3 Pd 0.67534 0.15350 0.84650 1.00000
  Pd4 Pd 0.84650 0.32466 0.67534 1.00000
  Pd5 Pd 0.66997 0.66997 0.33003 1.00000
  Pd6 Pd 0.33003 0.33003 0.66997 1.00000
Get direct link