Navigation

HEAS Data Platform · Materials Science Database

Pu2Si4IrPd3

Alexandria ALEX

Alex-ID: agm032900560 · Space group: P-4m2 (#115)

Basic Information

Formula
Pu2Si4IrPd3
Alex-ID
agm032900560
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
170.76
ų
Cell a
4.0731
Å
Cell b
4.0731
Å
Cell c
10.2930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Si4IrPd3
Pu
2.00 · 20.0%
Si
4.00 · 40.0%
Ir
1.00 · 10.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.7479
eV/atom
Corrected total energy
-82.2741
eV
Raw total energy
-82.2741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.3427
Total magnetisation
10.5226
μB

Additional Information

Prototype ID

AB2C3D4_65_spg1

Decomposition

Pu(SiPd)2 Pu(SiIr)2

Computed at

2025-01-16 05:05:53

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: agm032900560).

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 agm032900560
data_agm032900560
_cell_length_a     4.07312
_cell_length_b     4.07312
_cell_length_c     10.29296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.76301
_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 0.00000 0.50000 0.25098 1.00000
  Pu2 Pu 0.50000 0.00000 0.74902 1.00000
  Si1 Si 0.50000 0.00000 0.36608 1.00000
  Si2 Si 0.00000 0.50000 0.86283 1.00000
  Si3 Si 0.00000 0.50000 0.63392 1.00000
  Si4 Si 0.50000 0.00000 0.13717 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link