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Pr3PuSi4

Alexandria ALEX

Alex-ID: agm003550169 · Space group: Immm (#71)

Basic Information

Formula
Pr3PuSi4
Alex-ID
agm003550169
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.93
ų
Cell a
4.2271
Å
Cell b
6.3894
Å
Cell c
8.8318
Å
α angle
111.20
°
β angle
103.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3PuSi4
Pr
3.00 · 37.5%
Pu
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2386
eV/atom
Formation energy
-0.4247
eV/atom
Corrected total energy
-53.7732
eV
Raw total energy
-53.7732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
12.6505
Total magnetisation
6.1078
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

PuSi PrSi

Computed at

2022-03-23 02:50:48.795096

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: agm003550169).

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 agm003550169
data_agm003550169
_cell_length_a     4.22710
_cell_length_b     6.38944
_cell_length_c     8.83177
_cell_angle_alpha  111.20409
_cell_angle_beta   103.84596
_cell_angle_gamma  90.00000
_cell_volume       214.93485
_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
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.19150 0.19155 0.38299 1.00000
  Pr3 Pr 0.80850 0.80845 0.61701 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.37112 0.55460 0.74223 1.00000
  Si2 Si 0.62888 0.44540 0.25777 1.00000
  Si3 Si 0.62891 0.81242 0.25782 1.00000
  Si4 Si 0.37109 0.18758 0.74218 1.00000
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