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Pu5Co3Si

Alexandria ALEX

Alex-ID: agm072512486 · Space group: P6/mmm (#191)

Basic Information

Formula
Pu5Co3Si
Alex-ID
agm072512486
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
172.39
ų
Cell a
5.1821
Å
Cell b
5.1821
Å
Cell c
7.4126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Co3Si
Pu
5.00 · 55.6%
Co
3.00 · 33.3%
Si
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2250
eV/atom
Formation energy
-0.0138
eV/atom
Corrected total energy
-98.5779
eV
Raw total energy
-98.5779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.5488
Total magnetisation
22.6191
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

Pu2Co3Si Pu

Computed at

2024-09-24 20:34:41.343555

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: agm072512486).

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 agm072512486
data_agm072512486
_cell_length_a     5.18215
_cell_length_b     5.18215
_cell_length_c     7.41263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.39398
_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 0.50000 1.00000
  Pu2 Pu 0.66667 0.33333 0.81890 1.00000
  Pu3 Pu 0.33333 0.66667 0.18110 1.00000
  Pu4 Pu 0.33333 0.66667 0.81890 1.00000
  Pu5 Pu 0.66667 0.33333 0.18110 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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