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Pu2Si5IrPt2

Alexandria ALEX

Alex-ID: agm045354636 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pu2Si5IrPt2
Alex-ID
agm045354636
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
341.95
ų
Cell a
8.1888
Å
Cell b
8.1888
Å
Cell c
8.1888
Å
α angle
137.61
°
β angle
104.40
°
γ angle
90.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Si5IrPt2
Pu
4.00 · 20.0%
Si
10.00 · 50.0%
Ir
2.00 · 10.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7998
eV/atom
Corrected total energy
-169.6286
eV
Raw total energy
-169.6286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
48.8670
Total magnetisation
20.7556
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Pu2Si5IrPt2

Computed at

2024-11-03 01:14:13.270612

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: agm045354636).

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 agm045354636
data_agm045354636
_cell_length_a     8.18877
_cell_length_b     8.18877
_cell_length_c     8.18877
_cell_angle_alpha  137.61124
_cell_angle_beta   104.39710
_cell_angle_gamma  90.73177
_cell_volume       341.95261
_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 0.40107 0.13125 0.26983 1.00000
  Pu2 Pu 0.86142 0.63125 0.23017 1.00000
  Pu3 Pu 0.59893 0.86875 0.73017 1.00000
  Pu4 Pu 0.13858 0.36875 0.76983 1.00000
  Si1 Si 0.74031 0.39327 0.34703 1.00000
  Si2 Si 0.04624 0.89327 0.15297 1.00000
  Si3 Si 0.25969 0.60673 0.65297 1.00000
  Si4 Si 0.95376 0.10673 0.84703 1.00000
  Si5 Si 0.50000 0.25000 0.75000 1.00000
  Si6 Si 0.50000 0.75000 0.25000 1.00000
  Si7 Si 0.22346 0.97346 0.75000 1.00000
  Si8 Si 0.77654 0.02654 0.25000 1.00000
  Si9 Si 0.77654 0.52654 0.75000 1.00000
  Si10 Si 0.22346 0.47346 0.25000 1.00000
  Ir1 Ir 0.00000 0.75000 0.75000 1.00000
  Ir2 Ir 0.00000 0.25000 0.25000 1.00000
  Pt1 Pt 0.47268 0.36124 0.11145 1.00000
  Pt2 Pt 0.24979 0.86124 0.38855 1.00000
  Pt3 Pt 0.52732 0.63876 0.88855 1.00000
  Pt4 Pt 0.75021 0.13876 0.61145 1.00000
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