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Pu3Co2Sn7

Alexandria ALEX

Alex-ID: agm024281077 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Co2Sn7
Alex-ID
agm024281077
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.69
ų
Cell a
7.8525
Å
Cell b
7.8525
Å
Cell c
8.5417
Å
α angle
58.28
°
β angle
58.28
°
γ angle
44.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Co2Sn7
Pu
3.00 · 25.0%
Co
2.00 · 16.7%
Sn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3440
eV/atom
Formation energy
0.0390
eV/atom
Corrected total energy
-84.7954
eV
Raw total energy
-84.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
28.3737
Total magnetisation
17.1812
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

PuSn2 PuSn3 Co

Computed at

2024-08-25 22:37:31.984090

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: agm024281077).

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 agm024281077
data_agm024281077
_cell_length_a     7.85245
_cell_length_b     7.85245
_cell_length_c     8.54170
_cell_angle_alpha  58.27979
_cell_angle_beta   58.27979
_cell_angle_gamma  44.67944
_cell_volume       304.68618
_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 0.00000 0.00000 1.00000
  Pu2 Pu 0.84399 0.84399 0.89748 1.00000
  Pu3 Pu 0.15601 0.15601 0.10252 1.00000
  Co1 Co 0.61833 0.61833 0.63889 1.00000
  Co2 Co 0.38167 0.38167 0.36111 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.49669 0.99224 0.32669 1.00000
  Sn3 Sn 0.99224 0.49669 0.32669 1.00000
  Sn4 Sn 0.42068 0.42068 0.92704 1.00000
  Sn5 Sn 0.50331 0.00776 0.67331 1.00000
  Sn6 Sn 0.57932 0.57932 0.07296 1.00000
  Sn7 Sn 0.00776 0.50331 0.67331 1.00000
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