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Pu5Si3

Alexandria ALEX

Alex-ID: agm007994236 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pu5Si3
Alex-ID
agm007994236
Elements
2
Sites
32
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
715.50
ų
Cell a
7.4853
Å
Cell b
7.4853
Å
Cell c
12.7699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Si3
Pu
20.00 · 62.5%
Si
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.3025
eV/atom
Corrected total energy
-361.3943
eV
Raw total energy
-361.3943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
153.9503
Total magnetisation
69.8834
μB

Additional Information

Prototype ID

A3B5_259_spg130

Decomposition

Pu5Si3

Computed at

2024-08-25 00:10:08.140975

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: agm007994236).

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 agm007994236
data_agm007994236
_cell_length_a     7.48534
_cell_length_b     7.48534
_cell_length_c     12.76986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       715.49940
_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 0.82630 0.82630 0.59779 1.00000
  Pu2 Pu 0.17370 0.82630 0.09779 1.00000
  Pu3 Pu 0.17370 0.82630 0.40221 1.00000
  Pu4 Pu 0.00000 0.50000 0.75015 1.00000
  Pu5 Pu 0.82630 0.17370 0.40221 1.00000
  Pu6 Pu 0.67370 0.67370 0.40221 1.00000
  Pu7 Pu 0.67370 0.32630 0.59779 1.00000
  Pu8 Pu 0.32630 0.67370 0.59779 1.00000
  Pu9 Pu 0.00000 0.50000 0.25015 1.00000
  Pu10 Pu 0.67370 0.67370 0.09779 1.00000
  Pu11 Pu 0.67370 0.32630 0.90221 1.00000
  Pu12 Pu 0.82630 0.82630 0.90221 1.00000
  Pu13 Pu 0.32630 0.32630 0.40221 1.00000
  Pu14 Pu 0.17370 0.17370 0.59779 1.00000
  Pu15 Pu 0.82630 0.17370 0.09779 1.00000
  Pu16 Pu 0.32630 0.67370 0.90221 1.00000
  Pu17 Pu 0.32630 0.32630 0.09779 1.00000
  Pu18 Pu 0.50000 0.00000 0.24985 1.00000
  Pu19 Pu 0.17370 0.17370 0.90221 1.00000
  Pu20 Pu 0.50000 0.00000 0.74985 1.00000
  Si1 Si 0.61869 0.38131 0.25000 1.00000
  Si2 Si 0.11869 0.88131 0.75000 1.00000
  Si3 Si 0.38131 0.38131 0.75000 1.00000
  Si4 Si 0.38131 0.61869 0.25000 1.00000
  Si5 Si 0.88131 0.88131 0.25000 1.00000
  Si6 Si 0.61869 0.61869 0.75000 1.00000
  Si7 Si 0.00000 0.50000 0.50004 1.00000
  Si8 Si 0.88131 0.11869 0.75000 1.00000
  Si9 Si 0.50000 0.00000 0.49996 1.00000
  Si10 Si 0.50000 0.00000 0.99996 1.00000
  Si11 Si 0.11869 0.11869 0.25000 1.00000
  Si12 Si 0.00000 0.50000 0.00004 1.00000
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