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Pu(CoSn3)2

Alexandria ALEX

Alex-ID: agm097475458 · Space group: P1 (#1)

Basic Information

Formula
Pu(CoSn3)2
Alex-ID
agm097475458
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
219.48
ų
Cell a
4.9569
Å
Cell b
4.8682
Å
Cell c
9.1237
Å
α angle
90.91
°
β angle
89.83
°
γ angle
85.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CoSn3)2
Pu
1.00 · 11.1%
Co
2.00 · 22.2%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
-0.0148
eV/atom
Corrected total energy
-52.7301
eV
Raw total energy
-52.7301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
14.5653
Total magnetisation
5.3054
μB

Additional Information

Prototype ID

AB2C6_1255_spg12

Decomposition

CoSn2 CoSn PuSn3

Computed at

2025-04-06 20:26:54

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: agm097475458).

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 agm097475458
data_agm097475458
_cell_length_a     4.95687
_cell_length_b     4.86823
_cell_length_c     9.12372
_cell_angle_alpha  90.90632
_cell_angle_beta   89.83089
_cell_angle_gamma  85.57659
_cell_volume       219.48083
_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 0.74529 0.57444 0.26421 1.00000
  Co1 Co 0.75078 0.56501 0.95197 1.00000
  Co2 Co 0.02342 0.83223 0.77563 1.00000
  Sn1 Sn 0.25551 0.58300 0.01290 1.00000
  Sn2 Sn 0.24223 0.60433 0.49365 1.00000
  Sn3 Sn 0.25649 0.07764 0.27864 1.00000
  Sn4 Sn 0.91155 0.32478 0.70234 1.00000
  Sn5 Sn 0.80162 0.07083 0.03454 1.00000
  Sn6 Sn 0.51311 0.86774 0.73613 1.00000
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