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Pu3PdRh2Pb3

Alexandria ALEX

Alex-ID: agm040707022 · Space group: P-62m (#189)

Basic Information

Formula
Pu3PdRh2Pb3
Alex-ID
agm040707022
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
205.51
ų
Cell a
7.7407
Å
Cell b
7.7407
Å
Cell c
3.9604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3PdRh2Pb3
Pu
3.00 · 33.3%
Pd
1.00 · 11.1%
Rh
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.3657
eV/atom
Corrected total energy
-77.3079
eV
Raw total energy
-77.3079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.7951
Total magnetisation
15.1655
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

PuPdPb PuPb3 Pu2Rh2Pb PdPb4

Computed at

2024-11-13 12:18:40.885948

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: agm040707022).

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 agm040707022
data_agm040707022
_cell_length_a     7.74069
_cell_length_b     7.74069
_cell_length_c     3.96036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.50606
_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 0.58847 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.58847 0.00000 1.00000
  Pu3 Pu 0.41153 0.41153 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66667 0.33333 0.50000 1.00000
  Rh2 Rh 0.33333 0.66667 0.50000 1.00000
  Pb1 Pb 0.73744 0.73744 0.50000 1.00000
  Pb2 Pb 0.00000 0.26256 0.50000 1.00000
  Pb3 Pb 0.26256 0.00000 0.50000 1.00000
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