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Pu2PRh6

Alexandria ALEX

Alex-ID: agm005753790 · Space group: R-3m (#166)

Basic Information

Formula
Pu2PRh6
Alex-ID
agm005753790
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
301.20
ų
Cell a
5.7905
Å
Cell b
6.1564
Å
Cell c
8.4981
Å
α angle
90.00
°
β angle
83.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PRh6
Pu
4.00 · 22.2%
P
2.00 · 11.1%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5960
eV/atom
Corrected total energy
-167.0923
eV
Raw total energy
-167.0923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
47.0436
Total magnetisation
15.4157
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Pu2PRh6

Computed at

2023-07-09 07:26:26.702193

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: agm005753790).

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 agm005753790
data_agm005753790
_cell_length_a     5.79052
_cell_length_b     6.15639
_cell_length_c     8.49810
_cell_angle_alpha  90.00000
_cell_angle_beta   83.84476
_cell_angle_gamma  90.00000
_cell_volume       301.19988
_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 0.96830 0.50002 0.76375 1.00000
  Pu2 Pu 0.53170 0.00002 0.73625 1.00000
  Pu3 Pu 0.46830 0.99998 0.26375 1.00000
  Pu4 Pu 0.03170 0.49998 0.23625 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.97640 0.99998 0.23349 1.00000
  Rh2 Rh 0.74293 0.72227 0.48785 1.00000
  Rh3 Rh 0.75705 0.77774 0.01215 1.00000
  Rh4 Rh 0.74295 0.27774 0.48785 1.00000
  Rh5 Rh 0.75707 0.22227 0.01215 1.00000
  Rh6 Rh 0.52360 0.49998 0.26651 1.00000
  Rh7 Rh 0.02360 0.00002 0.76651 1.00000
  Rh8 Rh 0.25707 0.27773 0.51215 1.00000
  Rh9 Rh 0.24295 0.22226 0.98785 1.00000
  Rh10 Rh 0.25705 0.72226 0.51215 1.00000
  Rh11 Rh 0.24293 0.77773 0.98785 1.00000
  Rh12 Rh 0.47640 0.50002 0.73349 1.00000
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