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Pu(GeRu)3

Alexandria ALEX

Alex-ID: agm005404144 · Space group: Pm-3n (#223)

Basic Information

Formula
Pu(GeRu)3
Alex-ID
agm005404144
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
300.24
ų
Cell a
6.6961
Å
Cell b
6.6961
Å
Cell c
6.6961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(GeRu)3
Ru
6.00 · 42.9%
Ge
6.00 · 42.9%
Pu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.6014
eV/atom
Formation energy
0.1867
eV/atom
Corrected total energy
-109.4094
eV
Raw total energy
-109.4094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.0003
Total magnetisation
11.0432
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Pu(GeRu)2 Ge3Ru2 Ru

Computed at

2022-10-04 03:05:39

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: agm005404144).

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 agm005404144
data_agm005404144
_cell_length_a     6.69613
_cell_length_b     6.69613
_cell_length_c     6.69613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.24265
_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
  Ru1 Ru 0.00000 0.25000 0.50000 1.00000
  Ru2 Ru 0.00000 0.75000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.75000 1.00000
  Ru4 Ru 0.75000 0.50000 0.00000 1.00000
  Ru5 Ru 0.50000 0.00000 0.25000 1.00000
  Ru6 Ru 0.25000 0.50000 0.00000 1.00000
  Ge1 Ge 0.25000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.25000 1.00000
  Ge3 Ge 0.50000 0.75000 0.00000 1.00000
  Ge4 Ge 0.75000 0.00000 0.50000 1.00000
  Ge5 Ge 0.00000 0.50000 0.75000 1.00000
  Ge6 Ge 0.50000 0.25000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
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