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Pu3(GeRu)4

Alexandria ALEX

Alex-ID: agm005698981 · Space group: Immm (#71)

Basic Information

Formula
Pu3(GeRu)4
Alex-ID
agm005698981
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.33
ų
Cell a
4.1404
Å
Cell b
6.7944
Å
Cell c
8.1573
Å
α angle
114.61
°
β angle
104.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(GeRu)4
Pu
3.00 · 27.3%
Ge
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.4011
eV/atom
Corrected total energy
-102.9806
eV
Raw total energy
-102.9806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
28.8582
Total magnetisation
13.7211
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

PuGeRu Pu4Ge6Ru7 Pu2Ge5Ru3

Computed at

2023-06-29 20:34:21.847022

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: agm005698981).

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 agm005698981
data_agm005698981
_cell_length_a     4.14036
_cell_length_b     6.79444
_cell_length_c     8.15727
_cell_angle_alpha  114.61163
_cell_angle_beta   104.70149
_cell_angle_gamma  90.00000
_cell_volume       200.33481
_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 0.13597 0.13597 0.27195 1.00000
  Pu2 Pu 0.86403 0.86403 0.72805 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.20565 0.70565 0.41131 1.00000
  Ge2 Ge 0.79435 0.29435 0.58869 1.00000
  Ge3 Ge 0.50000 0.81034 0.00000 1.00000
  Ge4 Ge 0.50000 0.18966 1.00000 1.00000
  Ru1 Ru 0.32701 0.11320 0.65402 1.00000
  Ru2 Ru 0.67299 0.45918 0.34598 1.00000
  Ru3 Ru 0.67299 0.88680 0.34598 1.00000
  Ru4 Ru 0.32701 0.54082 0.65402 1.00000
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