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Pu2SnBi5

Alexandria ALEX

Alex-ID: agm068902504 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu2SnBi5
Alex-ID
agm068902504
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.61
ų
Cell a
6.8804
Å
Cell b
6.8804
Å
Cell c
6.8804
Å
α angle
118.71
°
β angle
118.71
°
γ angle
92.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2SnBi5
Pu
2.00 · 25.0%
Sn
1.00 · 12.5%
Bi
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.2437
eV/atom
Corrected total energy
-54.0214
eV
Raw total energy
-54.0214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2839
Total magnetisation
10.6460
μB

Additional Information

Prototype ID

AB2C5_945_spg12

Decomposition

PuBi2 PuSn3 Bi

Computed at

2024-09-13 12:39:21.131223

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: agm068902504).

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 agm068902504
data_agm068902504
_cell_length_a     6.88041
_cell_length_b     6.88041
_cell_length_c     6.88041
_cell_angle_alpha  118.71151
_cell_angle_beta   118.71151
_cell_angle_gamma  92.24661
_cell_volume       234.60899
_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 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.00000 0.50000 0.00000 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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