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Pu2Si5Ni2Ir

Alexandria ALEX

Alex-ID: agm044230155 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pu2Si5Ni2Ir
Alex-ID
agm044230155
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
312.61
ų
Cell a
7.9701
Å
Cell b
7.9701
Å
Cell c
5.7080
Å
α angle
69.01
°
β angle
69.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Si5Ni2Ir
Pu
4.00 · 20.0%
Si
10.00 · 50.0%
Ni
4.00 · 20.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6925
eV/atom
Corrected total energy
-166.2544
eV
Raw total energy
-166.2544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
42.9964
Total magnetisation
20.6778
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Pu2Si5Ni2Ir

Computed at

2024-11-09 00:35:49.678447

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: agm044230155).

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 agm044230155
data_agm044230155
_cell_length_a     7.97009
_cell_length_b     7.97009
_cell_length_c     5.70798
_cell_angle_alpha  69.01092
_cell_angle_beta   69.01092
_cell_angle_gamma  90.01188
_cell_volume       312.61124
_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 0.60015 0.86536 0.76729 1.00000
  Pu2 Pu 0.13464 0.39985 0.73271 1.00000
  Pu3 Pu 0.39985 0.13464 0.23271 1.00000
  Pu4 Pu 0.86536 0.60015 0.26729 1.00000
  Si1 Si 0.27083 0.05297 0.83794 1.00000
  Si2 Si 0.94703 0.72917 0.66206 1.00000
  Si3 Si 0.72917 0.94703 0.16206 1.00000
  Si4 Si 0.05297 0.27083 0.33794 1.00000
  Si5 Si 0.49982 0.50018 0.75000 1.00000
  Si6 Si 0.50018 0.49982 0.25000 1.00000
  Si7 Si 0.76786 0.23214 0.75000 1.00000
  Si8 Si 0.23214 0.76786 0.25000 1.00000
  Si9 Si 0.23222 0.76778 0.75000 1.00000
  Si10 Si 0.76778 0.23222 0.25000 1.00000
  Ni1 Ni 0.52835 0.25648 0.60779 1.00000
  Ni2 Ni 0.74352 0.47165 0.89221 1.00000
  Ni3 Ni 0.47165 0.74352 0.39221 1.00000
  Ni4 Ni 0.25648 0.52835 0.10779 1.00000
  Ir1 Ir 0.99991 0.00009 0.75000 1.00000
  Ir2 Ir 0.00009 0.99991 0.25000 1.00000
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