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Pu3Ge4Rh7

Alexandria ALEX

Alex-ID: agm005694207 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Ge4Rh7
Alex-ID
agm005694207
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.64
ų
Cell a
4.0605
Å
Cell b
8.0133
Å
Cell c
8.2730
Å
α angle
71.28
°
β angle
75.79
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ge4Rh7
Pu
3.00 · 21.4%
Ge
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.6418
eV/atom
Corrected total energy
-121.9102
eV
Raw total energy
-121.9102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
44.3226
Total magnetisation
3.6914
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Pu2GeRh3 Pu(GeRh)2 Pu(Ge2Rh3)2

Computed at

2023-06-29 18:05:12.926344

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: agm005694207).

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 agm005694207
data_agm005694207
_cell_length_a     4.06053
_cell_length_b     8.01330
_cell_length_c     8.27301
_cell_angle_alpha  71.27611
_cell_angle_beta   75.79403
_cell_angle_gamma  75.32346
_cell_volume       242.63718
_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 0.32754 0.17437 0.17055 1.00000
  Pu2 Pu 0.67246 0.82563 0.82945 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.66233 0.44787 0.22747 1.00000
  Ge2 Ge 0.33767 0.55213 0.77253 1.00000
  Ge3 Ge 0.88837 0.88502 0.33824 1.00000
  Ge4 Ge 0.11163 0.11498 0.66176 1.00000
  Rh1 Rh 0.30507 0.84699 0.54286 1.00000
  Rh2 Rh 0.49316 0.22612 0.78756 1.00000
  Rh3 Rh 0.83697 0.39814 0.92791 1.00000
  Rh4 Rh 0.69493 0.15301 0.45714 1.00000
  Rh5 Rh 0.16303 0.60186 0.07209 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50684 0.77388 0.21244 1.00000
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