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PuSiIrN

Alexandria ALEX

Alex-ID: agm005209369 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuSiIrN
Alex-ID
agm005209369
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
126.27
ų
Cell a
3.9517
Å
Cell b
3.9517
Å
Cell c
8.0860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSiIrN
Pu
2.00 · 25.0%
Si
2.00 · 25.0%
Ir
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.0921
eV/atom
Corrected total energy
-81.8733
eV
Raw total energy
-81.8733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6591
Total magnetisation
10.3087
μB

Additional Information

Prototype ID

ABCD_1536_spg129

Decomposition

Pu4Si9Ir13 Pu(SiIr)2 Si3N4 PuN

Computed at

2022-07-10 15:44:20.599817

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: agm005209369).

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 agm005209369
data_agm005209369
_cell_length_a     3.95166
_cell_length_b     3.95166
_cell_length_c     8.08597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.26741
_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 0.84330 1.00000
  Pu2 Pu 0.50000 0.00000 0.15670 1.00000
  Si1 Si 0.00000 0.50000 0.33867 1.00000
  Si2 Si 0.50000 0.00000 0.66133 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.87826 1.00000
  N2 N 0.00000 0.50000 0.12174 1.00000
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