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Sm2PuIr9

Alexandria ALEX

Alex-ID: agm003539741 · Space group: R-3m (#166)

Basic Information

Formula
Sm2PuIr9
Alex-ID
agm003539741
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.51
ų
Cell a
5.3316
Å
Cell b
5.3316
Å
Cell c
9.3566
Å
α angle
73.45
°
β angle
73.45
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2PuIr9
Sm
2.00 · 16.7%
Pu
1.00 · 8.3%
Ir
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.4875
eV/atom
Corrected total energy
-109.3780
eV
Raw total energy
-109.3780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4528
Total magnetisation
4.3323
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

PuIr2 Ir SmIr2

Computed at

2022-03-19 04:15:39.220684

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: agm003539741).

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 agm003539741
data_agm003539741
_cell_length_a     5.33159
_cell_length_b     5.33159
_cell_length_c     9.35659
_cell_angle_alpha  73.44646
_cell_angle_beta   73.44646
_cell_angle_gamma  60.00000
_cell_volume       217.51456
_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
  Sm1 Sm 0.86048 0.86048 0.41857 1.00000
  Sm2 Sm 0.13952 0.13952 0.58143 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66721 0.66721 0.99836 1.00000
  Ir2 Ir 0.33279 0.33279 0.00164 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.41949 0.41949 0.24395 1.00000
  Ir5 Ir 0.91707 0.41949 0.24395 1.00000
  Ir6 Ir 0.41949 0.91707 0.24395 1.00000
  Ir7 Ir 0.58051 0.58051 0.75605 1.00000
  Ir8 Ir 0.58051 0.08293 0.75605 1.00000
  Ir9 Ir 0.08293 0.58051 0.75605 1.00000
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