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Pu6Sn2Pb

Alexandria ALEX

Alex-ID: agm005607022 · Space group: P6/mmm (#191)

Basic Information

Formula
Pu6Sn2Pb
Alex-ID
agm005607022
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
235.37
ų
Cell a
3.3480
Å
Cell b
9.0098
Å
Cell c
9.0098
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6Sn2Pb
Pu
6.00 · 66.7%
Sn
2.00 · 22.2%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.1163
eV/atom
Corrected total energy
-98.7521
eV
Raw total energy
-98.7521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
29.0154
Total magnetisation
36.9900
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Pu2Sn Pu PuPb

Computed at

2023-07-09 14:34:46.389029

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: agm005607022).

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 agm005607022
data_agm005607022
_cell_length_a     3.34804
_cell_length_b     9.00980
_cell_length_c     9.00981
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       235.37060
_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 0.50000 0.33554 0.33554 1.00000
  Pu2 Pu 0.50000 0.66446 0.66446 1.00000
  Pu3 Pu 0.50000 1.00000 0.66446 1.00000
  Pu4 Pu 0.50000 0.66446 0.00000 1.00000
  Pu5 Pu 0.50000 0.33554 1.00000 1.00000
  Pu6 Pu 0.50000 0.00000 0.33554 1.00000
  Sn1 Sn 0.00000 0.33333 0.66667 1.00000
  Sn2 Sn 0.00000 0.66667 0.33333 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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