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Pu8AgRh6

Alexandria ALEX

Alex-ID: agm003697828 · Space group: R-3 (#148)

Basic Information

Formula
Pu8AgRh6
Alex-ID
agm003697828
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
290.37
ų
Cell a
5.8626
Å
Cell b
5.8626
Å
Cell c
10.3260
Å
α angle
73.51
°
β angle
73.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8AgRh6
Pu
8.00 · 53.3%
Ag
1.00 · 6.7%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2758
eV/atom
Formation energy
-0.0964
eV/atom
Corrected total energy
-163.0616
eV
Raw total energy
-163.0616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
45.2647
Total magnetisation
-11.4810
μB

Additional Information

Prototype ID

AB6C8_111_spg148

Decomposition

PuAg2 Pu PuRh

Computed at

2022-04-13 20:56:26.107970

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: agm003697828).

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 agm003697828
data_agm003697828
_cell_length_a     5.86256
_cell_length_b     5.86256
_cell_length_c     10.32598
_cell_angle_alpha  73.50841
_cell_angle_beta   73.50841
_cell_angle_gamma  60.00000
_cell_volume       290.37162
_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 0.52315 0.19015 0.42994 1.00000
  Pu2 Pu 0.80985 0.14325 0.57006 1.00000
  Pu3 Pu 0.14325 0.47685 0.57006 1.00000
  Pu4 Pu 0.69581 0.69581 0.91256 1.00000
  Pu5 Pu 0.30419 0.30419 0.08744 1.00000
  Pu6 Pu 0.85675 0.52315 0.42994 1.00000
  Pu7 Pu 0.19015 0.85675 0.42994 1.00000
  Pu8 Pu 0.47685 0.80985 0.57006 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.28068 0.20819 0.79337 1.00000
  Rh2 Rh 0.79181 0.28224 0.20663 1.00000
  Rh3 Rh 0.28224 0.71932 0.20663 1.00000
  Rh4 Rh 0.71776 0.28068 0.79337 1.00000
  Rh5 Rh 0.20819 0.71776 0.79337 1.00000
  Rh6 Rh 0.71932 0.79181 0.20663 1.00000
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