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Pm3(PuPb3)2

Alexandria ALEX

Alex-ID: agm003348933 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm3(PuPb3)2
Alex-ID
agm003348933
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
387.03
ų
Cell a
5.9327
Å
Cell b
5.9327
Å
Cell c
11.7692
Å
α angle
104.60
°
β angle
104.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PuPb3)2
Pm
3.00 · 27.3%
Pu
2.00 · 18.2%
Pb
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4219
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-64.7608
eV
Raw total energy
-64.7608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
20.8032
Total magnetisation
11.1279
μB

Additional Information

Prototype ID

A2B3C6_169_spg139

Decomposition

Pm5Pb4 PuPb PmPb2

Computed at

2022-02-02 19:37:07.644881

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: agm003348933).

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 agm003348933
data_agm003348933
_cell_length_a     5.93273
_cell_length_b     5.93273
_cell_length_c     11.76915
_cell_angle_alpha  104.59860
_cell_angle_beta   104.59860
_cell_angle_gamma  90.00000
_cell_volume       387.03293
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.84503 0.84503 0.69006 1.00000
  Pm3 Pm 0.15497 0.15497 0.30994 1.00000
  Pu1 Pu 0.43588 0.43588 0.87176 1.00000
  Pu2 Pu 0.56412 0.56412 0.12824 1.00000
  Pb1 Pb 0.08538 0.58538 0.17077 1.00000
  Pb2 Pb 0.58538 0.08538 0.17077 1.00000
  Pb3 Pb 0.91462 0.41462 0.82923 1.00000
  Pb4 Pb 0.41462 0.91462 0.82923 1.00000
  Pb5 Pb 0.70111 0.70111 0.40222 1.00000
  Pb6 Pb 0.29889 0.29889 0.59778 1.00000
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