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Pu3Sb4Ir3

Alexandria ALEX

Alex-ID: agm005682178 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Pu3Sb4Ir3
Alex-ID
agm005682178
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
460.06
ų
Cell a
8.4232
Å
Cell b
8.4232
Å
Cell c
8.4232
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Sb4Ir3
Pu
6.00 · 30.0%
Sb
8.00 · 40.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.5211
eV/atom
Corrected total energy
-182.5592
eV
Raw total energy
-182.5592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
58.8087
Total magnetisation
29.4068
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

PuSbIr PuSb2 Sb2Ir

Computed at

2023-06-29 09:07:25.433982

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: agm005682178).

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 agm005682178
data_agm005682178
_cell_length_a     8.42323
_cell_length_b     8.42323
_cell_length_c     8.42323
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       460.05917
_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 0.62500 0.75000 0.87500 1.00000
  Pu2 Pu 0.87500 0.25000 0.62500 1.00000
  Pu3 Pu 0.12500 0.37500 0.25000 1.00000
  Pu4 Pu 0.37500 0.12500 0.75000 1.00000
  Pu5 Pu 0.25000 0.87500 0.12500 1.00000
  Pu6 Pu 0.75000 0.62500 0.37500 1.00000
  Sb1 Sb 0.00000 0.00000 0.33338 1.00000
  Sb2 Sb 0.50000 0.33338 0.50000 1.00000
  Sb3 Sb 0.66662 0.16662 0.16662 1.00000
  Sb4 Sb 0.00000 0.00000 0.83338 1.00000
  Sb5 Sb 0.83338 0.50000 1.00000 1.00000
  Sb6 Sb 0.50000 0.83338 0.50000 1.00000
  Sb7 Sb 0.33338 0.50000 1.00000 1.00000
  Sb8 Sb 0.16662 0.66662 0.66662 1.00000
  Ir1 Ir 0.12500 0.75000 0.37500 1.00000
  Ir2 Ir 0.37500 0.25000 0.12500 1.00000
  Ir3 Ir 0.62500 0.87500 0.25000 1.00000
  Ir4 Ir 0.87500 0.62500 0.75000 1.00000
  Ir5 Ir 0.25000 0.37500 0.62500 1.00000
  Ir6 Ir 0.75000 0.12500 0.87500 1.00000
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