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Pm(PuPb)2

Alexandria ALEX

Alex-ID: agm003406166 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pm(PuPb)2
Alex-ID
agm003406166
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
271.15
ų
Cell a
4.3549
Å
Cell b
4.3549
Å
Cell c
16.5092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PuPb)2
Pm
2.00 · 20.0%
Pu
4.00 · 40.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3499
eV/atom
Formation energy
0.0589
eV/atom
Corrected total energy
-81.0728
eV
Raw total energy
-81.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
17.6671
Total magnetisation
11.1115
μB

Additional Information

Prototype ID

AB2C2_110_spg194

Decomposition

Pm5Pb4 PuPb Pu

Computed at

2022-02-11 17:44:31.226235

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: agm003406166).

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 agm003406166
data_agm003406166
_cell_length_a     4.35492
_cell_length_b     4.35492
_cell_length_c     16.50917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       271.15386
_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 0.66667 0.33333 0.75000 1.00000
  Pm2 Pm 0.33333 0.66667 0.25000 1.00000
  Pu1 Pu 0.33333 0.66667 0.50627 1.00000
  Pu2 Pu 0.66667 0.33333 0.00627 1.00000
  Pu3 Pu 0.66667 0.33333 0.49373 1.00000
  Pu4 Pu 0.33333 0.66667 0.99373 1.00000
  Pb1 Pb 0.00000 0.00000 0.62639 1.00000
  Pb2 Pb 0.00000 0.00000 0.12639 1.00000
  Pb3 Pb 0.00000 0.00000 0.37361 1.00000
  Pb4 Pb 0.00000 0.00000 0.87361 1.00000
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