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Pu6SnRu5

Alexandria ALEX

Alex-ID: agm006136334 · Space group: P-1 (#2)

Basic Information

Formula
Pu6SnRu5
Alex-ID
agm006136334
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.95
ų
Cell a
5.5265
Å
Cell b
6.1038
Å
Cell c
7.3983
Å
α angle
101.78
°
β angle
99.60
°
γ angle
83.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6SnRu5
Ru
5.00 · 41.7%
Sn
1.00 · 8.3%
Pu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-0.0722
eV/atom
Corrected total energy
-137.2398
eV
Raw total energy
-137.2398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
37.8934
Total magnetisation
9.3087
μB

Additional Information

Prototype ID

AB5C6_159_spg2

Decomposition

Pu11Sn9Ru4 Pu2Sn PuRu

Computed at

2023-09-06 02:41:09.370240

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: agm006136334).

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 agm006136334
data_agm006136334
_cell_length_a     5.52649
_cell_length_b     6.10377
_cell_length_c     7.39827
_cell_angle_alpha  101.77600
_cell_angle_beta   99.60483
_cell_angle_gamma  83.15664
_cell_volume       239.94619
_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
  Ru1 Ru 0.73021 0.45644 0.28598 1.00000
  Ru2 Ru 0.24473 0.98247 0.66881 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.75527 0.01753 0.33119 1.00000
  Ru5 Ru 0.26979 0.54356 0.71402 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.71751 0.74766 0.60560 1.00000
  Pu2 Pu 0.80774 0.28356 0.67126 1.00000
  Pu3 Pu 0.45997 0.24563 0.97795 1.00000
  Pu4 Pu 0.54003 0.75437 0.02205 1.00000
  Pu5 Pu 0.19226 0.71644 0.32874 1.00000
  Pu6 Pu 0.28249 0.25234 0.39440 1.00000
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