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Pu4Si3W

Alexandria ALEX

Alex-ID: agm015580107 · Space group: I4/mcm (#140)

Basic Information

Formula
Pu4Si3W
Alex-ID
agm015580107
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
322.62
ų
Cell a
11.1047
Å
Cell b
8.2765
Å
Cell c
8.2766
Å
α angle
84.27
°
β angle
47.87
°
γ angle
47.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Si3W
Pu
8.00 · 50.0%
Si
6.00 · 37.5%
W
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-178.7536
eV
Raw total energy
-178.7536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
50.4443
Total magnetisation
42.3997
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Pu2Si4W3 Pu5Si3 W

Computed at

2025-03-13 00:56:20

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: agm015580107).

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 agm015580107
data_agm015580107
_cell_length_a     11.10467
_cell_length_b     8.27652
_cell_length_c     8.27663
_cell_angle_alpha  84.26530
_cell_angle_beta   47.86693
_cell_angle_gamma  47.86777
_cell_volume       322.62129
_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 0.22709 0.41103 0.58897 1.00000
  Pu2 Pu 0.77291 0.58897 0.41103 1.00000
  Pu3 Pu 0.08898 0.72708 0.27292 1.00000
  Pu4 Pu 0.72708 0.08898 0.91102 1.00000
  Pu5 Pu 0.91102 0.27292 0.72708 1.00000
  Pu6 Pu 0.27292 0.91102 0.08898 1.00000
  Pu7 Pu 0.58897 0.77291 0.22709 1.00000
  Pu8 Pu 0.41103 0.22709 0.77291 1.00000
  Si1 Si 0.64526 0.35474 0.64526 1.00000
  Si2 Si 0.35474 0.64526 0.35474 1.00000
  Si3 Si 0.14525 0.14525 0.85475 1.00000
  Si4 Si 0.85475 0.85475 0.14525 1.00000
  Si5 Si 0.25000 0.25000 0.25000 1.00000
  Si6 Si 0.75000 0.75000 0.75000 1.00000
  W1 W 0.75001 0.24999 0.24999 1.00000
  W2 W 0.24999 0.75001 0.75001 1.00000
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