Navigation

HEAS Data Platform · Materials Science Database

Pu3Co2Sn3

Alexandria ALEX

Alex-ID: agm002263166 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Co2Sn3
Alex-ID
agm002263166
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.12
ų
Cell a
4.1959
Å
Cell b
4.8560
Å
Cell c
7.8979
Å
α angle
89.04
°
β angle
105.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Co2Sn3
Co
2.00 · 25.0%
Sn
3.00 · 37.5%
Pu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4019
eV/atom
Formation energy
0.1019
eV/atom
Corrected total energy
-68.4365
eV
Raw total energy
-68.4365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
24.2671
Total magnetisation
2.8424
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

PuCoSn PuSn

Computed at

2018-09-18 01:56:35

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: agm002263166).

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 agm002263166
data_agm002263166
_cell_length_a     4.19590
_cell_length_b     4.85597
_cell_length_c     7.89791
_cell_angle_alpha  89.03653
_cell_angle_beta   105.39994
_cell_angle_gamma  90.00378
_cell_volume       155.12000
_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
  Co1 Co 0.74468 0.66939 0.48927 1.00000
  Co2 Co 0.25532 0.33061 0.51073 1.00000
  Sn1 Sn 0.33841 0.82136 0.67676 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.66159 0.17864 0.32324 1.00000
  Pu1 Pu 0.86778 0.27780 0.73545 1.00000
  Pu2 Pu 0.13222 0.72220 0.26455 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
Get direct link