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PuPaSi4

Alexandria ALEX

Alex-ID: agm070148414 · Space group: I-4m2 (#119)

Basic Information

Formula
PuPaSi4
Alex-ID
agm070148414
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
111.81
ų
Cell a
7.5669
Å
Cell b
7.5669
Å
Cell c
7.5669
Å
α angle
149.42
°
β angle
149.42
°
γ angle
43.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaSi4
Pu
1.00 · 16.7%
Pa
1.00 · 16.7%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.4976
eV/atom
Corrected total energy
-48.5084
eV
Raw total energy
-48.5084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1694
Total magnetisation
5.0046
μB

Additional Information

Prototype ID

ABC4_579_spg44

Decomposition

PuPaSi4

Computed at

2024-08-04 20:40:35.711749

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: agm070148414).

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 agm070148414
data_agm070148414
_cell_length_a     7.56685
_cell_length_b     7.56685
_cell_length_c     7.56685
_cell_angle_alpha  149.42165
_cell_angle_beta   149.42165
_cell_angle_gamma  43.79102
_cell_volume       111.80994
_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 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.16694 0.66694 0.50000 1.00000
  Si2 Si 0.08271 0.08271 0.00000 1.00000
  Si3 Si 0.33306 0.83306 0.50000 1.00000
  Si4 Si 0.91729 0.91729 0.00000 1.00000
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