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Pu5Sn3Os

Alexandria ALEX

Alex-ID: agm072284567 · Space group: Pm (#6)

Basic Information

Formula
Pu5Sn3Os
Alex-ID
agm072284567
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
233.71
ų
Cell a
7.0445
Å
Cell b
5.7388
Å
Cell c
6.1262
Å
α angle
70.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Sn3Os
Pu
5.00 · 55.6%
Sn
3.00 · 33.3%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.1859
eV/atom
Corrected total energy
-96.5707
eV
Raw total energy
-96.5707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
30.4545
Total magnetisation
27.8392
μB

Additional Information

Prototype ID

AB3C5_1307_spg1

Decomposition

Pu2Sn PuSn PuOs2

Computed at

2024-09-24 23:29:22.440486

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: agm072284567).

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 agm072284567
data_agm072284567
_cell_length_a     7.04453
_cell_length_b     5.73883
_cell_length_c     6.12625
_cell_angle_alpha  70.67028
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.70686
_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 0.08495 0.91646 1.00000
  Pu2 Pu 0.22956 0.16049 0.41151 1.00000
  Pu3 Pu 0.77044 0.16049 0.41151 1.00000
  Pu4 Pu 0.79216 0.63113 0.85479 1.00000
  Pu5 Pu 0.20784 0.63113 0.85479 1.00000
  Sn1 Sn 0.00000 0.67482 0.34994 1.00000
  Sn2 Sn 0.00000 0.11939 0.91517 1.00000
  Sn3 Sn 0.50000 0.66811 0.45719 1.00000
  Os1 Os 0.50000 0.45089 0.12829 1.00000
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