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Pu2Ge5RuRh2

Alexandria ALEX

Alex-ID: agm046965641 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pu2Ge5RuRh2
Alex-ID
agm046965641
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
364.13
ų
Cell a
8.4559
Å
Cell b
8.4559
Å
Cell c
8.4559
Å
α angle
139.02
°
β angle
107.18
°
γ angle
87.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ge5RuRh2
Pu
4.00 · 20.0%
Ge
10.00 · 50.0%
Ru
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5619
eV/atom
Corrected total energy
-162.6961
eV
Raw total energy
-162.6961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
52.5649
Total magnetisation
21.1261
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Pu2Ge5RuRh2

Computed at

2025-01-18 04:11:37

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: agm046965641).

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 agm046965641
data_agm046965641
_cell_length_a     8.45591
_cell_length_b     8.45591
_cell_length_c     8.45591
_cell_angle_alpha  139.02200
_cell_angle_beta   107.18281
_cell_angle_gamma  87.11205
_cell_volume       364.12630
_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 0.90651 0.13772 0.76880 1.00000
  Pu2 Pu 0.36892 0.63772 0.73120 1.00000
  Pu3 Pu 0.09349 0.86228 0.23120 1.00000
  Pu4 Pu 0.63108 0.36228 0.26880 1.00000
  Ge1 Ge 0.24111 0.40912 0.83200 1.00000
  Ge2 Ge 0.57712 0.90912 0.66800 1.00000
  Ge3 Ge 0.75889 0.59088 0.16800 1.00000
  Ge4 Ge 0.42288 0.09088 0.33200 1.00000
  Ge5 Ge 0.00000 0.25000 0.25000 1.00000
  Ge6 Ge 0.00000 0.75000 0.75000 1.00000
  Ge7 Ge 0.71270 0.96270 0.25000 1.00000
  Ge8 Ge 0.28730 0.03730 0.75000 1.00000
  Ge9 Ge 0.28730 0.53730 0.25000 1.00000
  Ge10 Ge 0.71270 0.46270 0.75000 1.00000
  Ru1 Ru 0.50000 0.75000 0.25000 1.00000
  Ru2 Ru 0.50000 0.25000 0.75000 1.00000
  Rh1 Rh 0.95447 0.35525 0.59922 1.00000
  Rh2 Rh 0.75603 0.85525 0.90078 1.00000
  Rh3 Rh 0.04553 0.64475 0.40078 1.00000
  Rh4 Rh 0.24397 0.14475 0.09922 1.00000
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