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Pu4RhPb2

Alexandria ALEX

Alex-ID: agm096544706 · Space group: Pm (#6)

Basic Information

Formula
Pu4RhPb2
Alex-ID
agm096544706
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
169.94
ų
Cell a
4.7827
Å
Cell b
4.6551
Å
Cell c
7.9935
Å
α angle
89.99
°
β angle
72.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4RhPb2
Pu
4.00 · 57.1%
Rh
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
-0.0649
eV/atom
Corrected total energy
-72.5503
eV
Raw total energy
-72.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
23.8249
Total magnetisation
-0.0161
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

Pu2Rh2Pb Pu PuPb

Computed at

2025-04-11 15:00:07

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: agm096544706).

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 agm096544706
data_agm096544706
_cell_length_a     4.78267
_cell_length_b     4.65513
_cell_length_c     7.99346
_cell_angle_alpha  89.99459
_cell_angle_beta   72.72621
_cell_angle_gamma  90.00146
_cell_volume       169.93901
_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 0.49340 0.42856 0.85421 1.00000
  Pu2 Pu 0.18713 0.92851 0.23101 1.00000
  Pu3 Pu 0.98323 0.42862 0.57830 1.00000
  Pu4 Pu 0.44040 0.42874 0.29782 1.00000
  Rh1 Rh 0.96949 0.42842 0.09215 1.00000
  Pb1 Pb 0.91568 0.92851 0.89548 1.00000
  Pb2 Pb 0.51066 0.92864 0.55103 1.00000
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