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Pu4CoSi6Pd

Alexandria ALEX

Alex-ID: agm021985227 · Space group: P-6m2 (#187)

Basic Information

Formula
Pu4CoSi6Pd
Alex-ID
agm021985227
Elements
4
Sites
12
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
226.74
ų
Cell a
8.1579
Å
Cell b
8.1579
Å
Cell c
3.9340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4CoSi6Pd
Pu
4.00 · 33.3%
Co
1.00 · 8.3%
Si
6.00 · 50.0%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.5548
eV/atom
Corrected total energy
-108.8406
eV
Raw total energy
-108.8406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.1312
Total magnetisation
20.6888
μB

Additional Information

Prototype ID

ABC4D6_24_spg187

Decomposition

Pu2Si3Pd Pu2Si2Pd PuCoSi2 Pu3Si4

Computed at

2024-11-27 22:33:31.740944

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: agm021985227).

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 agm021985227
data_agm021985227
_cell_length_a     8.15791
_cell_length_b     8.15791
_cell_length_c     3.93398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       226.73614
_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 0.33333 0.66667 0.00000 1.00000
  Pu2 Pu 0.35046 0.17523 0.00000 1.00000
  Pu3 Pu 0.82477 0.17523 0.00000 1.00000
  Pu4 Pu 0.82477 0.64954 0.00000 1.00000
  Co1 Co 0.66667 0.33333 0.50000 1.00000
  Si1 Si 0.99765 0.49882 0.50000 1.00000
  Si2 Si 0.50118 0.49882 0.50000 1.00000
  Si3 Si 0.50118 0.00235 0.50000 1.00000
  Si4 Si 0.66260 0.83130 0.50000 1.00000
  Si5 Si 0.16870 0.33740 0.50000 1.00000
  Si6 Si 0.16870 0.83130 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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