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Pu6FeRh5

Alexandria ALEX

Alex-ID: agm006114833 · Space group: Immm (#71)

Basic Information

Formula
Pu6FeRh5
Alex-ID
agm006114833
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.60
ų
Cell a
4.7494
Å
Cell b
6.3507
Å
Cell c
8.8156
Å
α angle
68.89
°
β angle
74.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6FeRh5
Rh
5.00 · 41.7%
Fe
1.00 · 8.3%
Pu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.2882
eV/atom
Corrected total energy
-134.6700
eV
Raw total energy
-134.6700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
39.9213
Total magnetisation
-11.0785
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Pu2Fe3Rh Pu PuRh

Computed at

2023-08-27 04:33:01.565124

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: agm006114833).

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 agm006114833
data_agm006114833
_cell_length_a     4.74936
_cell_length_b     6.35066
_cell_length_c     8.81564
_cell_angle_alpha  68.88871
_cell_angle_beta   74.46024
_cell_angle_gamma  90.00063
_cell_volume       237.59834
_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
  Rh1 Rh 0.67571 0.17450 0.65100 1.00000
  Rh2 Rh 0.32519 0.32642 0.34718 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.67481 0.67358 0.65282 1.00000
  Rh5 Rh 0.32429 0.82550 0.34900 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.83525 0.58713 0.32753 1.00000
  Pu2 Pu 0.83527 0.08533 0.32755 1.00000
  Pu3 Pu 0.49999 0.75753 0.99999 1.00000
  Pu4 Pu 0.50001 0.24247 0.00001 1.00000
  Pu5 Pu 0.16473 0.91467 0.67245 1.00000
  Pu6 Pu 0.16475 0.41287 0.67247 1.00000
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