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Pu2PHRh6

Alexandria ALEX

Alex-ID: agm007292298 · Space group: R-3m (#166)

Basic Information

Formula
Pu2PHRh6
Alex-ID
agm007292298
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.02
ų
Cell a
6.2866
Å
Cell b
6.2866
Å
Cell c
6.2866
Å
α angle
54.71
°
β angle
54.71
°
γ angle
54.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PHRh6
Pu
2.00 · 20.0%
P
1.00 · 10.0%
H
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.5461
eV/atom
Corrected total energy
-86.8828
eV
Raw total energy
-86.8828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
25.5608
Total magnetisation
8.3709
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

PuPRh3 PuHRh3

Computed at

2024-05-29 10:16:08.323051

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: agm007292298).

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 agm007292298
data_agm007292298
_cell_length_a     6.28663
_cell_length_b     6.28663
_cell_length_c     6.28663
_cell_angle_alpha  54.70513
_cell_angle_beta   54.70513
_cell_angle_gamma  54.70513
_cell_volume       154.01686
_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 0.23696 0.23696 0.23696 1.00000
  Pu2 Pu 0.76304 0.76304 0.76304 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.76522 0.25903 0.76522 1.00000
  Rh2 Rh 0.74097 0.23478 0.23478 1.00000
  Rh3 Rh 0.23478 0.23478 0.74097 1.00000
  Rh4 Rh 0.76522 0.76522 0.25903 1.00000
  Rh5 Rh 0.25903 0.76522 0.76522 1.00000
  Rh6 Rh 0.23478 0.74097 0.23478 1.00000
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