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Pu6GeRu5

Alexandria ALEX

Alex-ID: agm003674979 · Space group: Cmmm (#65)

Basic Information

Formula
Pu6GeRu5
Alex-ID
agm003674979
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.50
ų
Cell a
9.6391
Å
Cell b
4.9915
Å
Cell c
6.2280
Å
α angle
66.17
°
β angle
77.92
°
γ angle
58.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6GeRu5
Pu
6.00 · 50.0%
Ge
1.00 · 8.3%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.1438
eV/atom
Corrected total energy
-138.7134
eV
Raw total energy
-138.7134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
32.2625
Total magnetisation
27.4309
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

Pu3(GeRu)2 Pu5GeRu2 PuRu

Computed at

2022-04-28 04:44:29.180451

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: agm003674979).

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 agm003674979
data_agm003674979
_cell_length_a     9.63908
_cell_length_b     4.99150
_cell_length_c     6.22800
_cell_angle_alpha  66.17328
_cell_angle_beta   77.92481
_cell_angle_gamma  58.81357
_cell_volume       234.49933
_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 0.71812 0.10654 0.35095 1.00000
  Pu2 Pu 0.28188 0.54280 0.35094 1.00000
  Pu3 Pu 0.21057 0.28943 0.00000 1.00000
  Pu4 Pu 0.78943 0.71057 1.00000 1.00000
  Pu5 Pu 0.71812 0.45720 0.64906 1.00000
  Pu6 Pu 0.28188 0.89346 0.64905 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.12956 0.74080 1.00000
  Ru2 Ru 1.00000 0.31895 0.36291 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 0.00000 0.68105 0.63709 1.00000
  Ru5 Ru 0.50000 0.87044 0.25920 1.00000
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