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Pu5Si4

Alexandria ALEX

Alex-ID: agm007826041 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pu5Si4
Alex-ID
agm007826041
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
385.65
ų
Cell a
8.6474
Å
Cell b
8.6474
Å
Cell c
5.9551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Si4
Pu
10.00 · 55.6%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.3414
eV/atom
Corrected total energy
-192.8485
eV
Raw total energy
-192.8485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
64.7369
Total magnetisation
53.8834
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

PuSi Pu5Si3

Computed at

2024-10-16 02:27:15.646662

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: agm007826041).

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 agm007826041
data_agm007826041
_cell_length_a     8.64742
_cell_length_b     8.64742
_cell_length_c     5.95508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.64818
_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 0.28665 0.28665 0.25000 1.00000
  Pu2 Pu 0.71335 0.00000 0.25000 1.00000
  Pu3 Pu 0.00000 0.71335 0.25000 1.00000
  Pu4 Pu 0.71335 0.71335 0.75000 1.00000
  Pu5 Pu 0.28665 0.00000 0.75000 1.00000
  Pu6 Pu 0.00000 0.28665 0.75000 1.00000
  Pu7 Pu 0.66667 0.33333 0.00000 1.00000
  Pu8 Pu 0.33333 0.66667 0.50000 1.00000
  Pu9 Pu 0.33333 0.66667 0.00000 1.00000
  Pu10 Pu 0.66667 0.33333 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.63107 0.63107 0.25000 1.00000
  Si4 Si 0.36893 0.00000 0.25000 1.00000
  Si5 Si 0.00000 0.36893 0.25000 1.00000
  Si6 Si 0.36893 0.36893 0.75000 1.00000
  Si7 Si 0.63107 0.00000 0.75000 1.00000
  Si8 Si 0.00000 0.63107 0.75000 1.00000
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