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Pu2Ge4Rh5

Alexandria ALEX

Alex-ID: agm005665679 · Space group: Fmmm (#69)

Basic Information

Formula
Pu2Ge4Rh5
Alex-ID
agm005665679
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
201.49
ų
Cell a
5.6617
Å
Cell b
5.5935
Å
Cell c
7.9016
Å
α angle
79.55
°
β angle
69.01
°
γ angle
59.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ge4Rh5
Pu
2.00 · 18.2%
Ge
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.6006
eV/atom
Corrected total energy
-90.4971
eV
Raw total energy
-90.4971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
28.3751
Total magnetisation
10.9449
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Pu2GeRh3 Pu(GeRh)2 Pu(Ge2Rh3)2

Computed at

2023-06-21 14:26:59.974684

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: agm005665679).

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 agm005665679
data_agm005665679
_cell_length_a     5.66172
_cell_length_b     5.59346
_cell_length_c     7.90159
_cell_angle_alpha  79.55344
_cell_angle_beta   69.00635
_cell_angle_gamma  59.59548
_cell_volume       201.49238
_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 0.87996 0.00000 0.24008 1.00000
  Pu2 Pu 0.12004 1.00000 0.75992 1.00000
  Ge1 Ge 0.47554 0.31125 0.73768 1.00000
  Ge2 Ge 0.52446 0.68875 0.26232 1.00000
  Ge3 Ge 0.21322 0.31125 0.26232 1.00000
  Ge4 Ge 0.78678 0.68875 0.73768 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.25000 0.50000 0.50000 1.00000
  Rh5 Rh 0.75000 0.50000 0.50000 1.00000
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