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Pm3PuPb3

Alexandria ALEX

Alex-ID: agm003545993 · Space group: R3m (#160)

Basic Information

Formula
Pm3PuPb3
Alex-ID
agm003545993
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
227.09
ų
Cell a
6.6792
Å
Cell b
6.6495
Å
Cell c
6.6495
Å
α angle
109.38
°
β angle
109.56
°
γ angle
109.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PuPb3
Pm
3.00 · 42.9%
Pu
1.00 · 14.3%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2074
eV/atom
Formation energy
-0.2688
eV/atom
Corrected total energy
-41.5902
eV
Raw total energy
-41.5902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.5837
Total magnetisation
6.0078
μB

Additional Information

Prototype ID

AB3C3_286_spg166

Decomposition

Pm5Pb4 PuPb Pu

Computed at

2022-04-04 03:03:31.892752

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: agm003545993).

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 agm003545993
data_agm003545993
_cell_length_a     6.67916
_cell_length_b     6.64953
_cell_length_c     6.64953
_cell_angle_alpha  109.38079
_cell_angle_beta   109.56150
_cell_angle_gamma  109.56150
_cell_volume       227.08936
_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
  Pm1 Pm 0.57711 0.58155 0.58155 1.00000
  Pm2 Pm 0.99556 0.00000 0.41845 1.00000
  Pm3 Pm 0.99556 0.41845 0.00000 1.00000
  Pu1 Pu 0.42663 1.00000 1.00000 1.00000
  Pb1 Pb 0.99514 0.50265 0.50265 1.00000
  Pb2 Pb 0.49250 0.00000 0.49735 1.00000
  Pb3 Pb 0.49250 0.49735 0.00000 1.00000
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