Navigation

HEAS Data Platform · Materials Science Database

Pu3(Ge2Ru)2

Alexandria ALEX

Alex-ID: agm005646546 · Space group: C2/m (#12)

Basic Information

Formula
Pu3(Ge2Ru)2
Alex-ID
agm005646546
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.97
ų
Cell a
4.3497
Å
Cell b
5.7895
Å
Cell c
8.1818
Å
α angle
73.69
°
β angle
90.00
°
γ angle
67.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(Ge2Ru)2
Pu
3.00 · 33.3%
Ge
4.00 · 44.4%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.4410
eV/atom
Corrected total energy
-83.9859
eV
Raw total energy
-83.9858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
30.0383
Total magnetisation
15.5979
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

PuGeRu Pu3Ge5 Pu2Ge5Ru3

Computed at

2023-06-27 04:13:13.456991

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: agm005646546).

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 agm005646546
data_agm005646546
_cell_length_a     4.34971
_cell_length_b     5.78949
_cell_length_c     8.18185
_cell_angle_alpha  73.68612
_cell_angle_beta   89.99990
_cell_angle_gamma  67.93507
_cell_volume       181.96734
_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 0.62216 0.75568 0.69462 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.37784 0.24432 0.30538 1.00000
  Ge1 Ge 0.71109 0.57782 0.07562 1.00000
  Ge2 Ge 0.28891 0.42218 0.92438 1.00000
  Ge3 Ge 0.90895 0.18211 0.60269 1.00000
  Ge4 Ge 0.09105 0.81789 0.39731 1.00000
  Ru1 Ru 0.68960 0.62080 0.36709 1.00000
  Ru2 Ru 0.31040 0.37920 0.63291 1.00000
Get direct link