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SrPu3Ir2

Alexandria ALEX

Alex-ID: agm071979307 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
SrPu3Ir2
Alex-ID
agm071979307
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
164.47
ų
Cell a
6.9222
Å
Cell b
6.9222
Å
Cell c
4.0284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPu3Ir2
Sr
1.00 · 16.7%
Pu
3.00 · 50.0%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1986
eV/atom
Formation energy
-0.1704
eV/atom
Corrected total energy
-63.4298
eV
Raw total energy
-63.4298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.5058
Total magnetisation
-5.2563
μB

Additional Information

Prototype ID

AB2C3_4696_spg8

Decomposition

PuIr Sr6Ir Pu5Ir3

Computed at

2025-04-13 20:24:47

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: agm071979307).

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 agm071979307
data_agm071979307
_cell_length_a     6.92219
_cell_length_b     6.92219
_cell_length_c     4.02840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.56149
_cell_volume       164.47489
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.16542 0.83458 0.50000 1.00000
  Ir2 Ir 0.83458 0.16542 0.50000 1.00000
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