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Sm(In3Ir2)2

Alexandria ALEX

Alex-ID: agm003662284 · Space group: I-42m (#121)

Basic Information

Formula
Sm(In3Ir2)2
Alex-ID
agm003662284
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
244.14
ų
Cell a
7.0410
Å
Cell b
7.0410
Å
Cell c
7.0410
Å
α angle
88.78
°
β angle
120.70
°
γ angle
120.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(In3Ir2)2
Sm
1.00 · 9.1%
In
6.00 · 54.5%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.2372
eV/atom
Corrected total energy
-59.3950
eV
Raw total energy
-59.3950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

In3Ir SmIr2

Computed at

2022-04-08 11:20:23.484308

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: agm003662284).

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 agm003662284
data_agm003662284
_cell_length_a     7.04100
_cell_length_b     7.04100
_cell_length_c     7.04100
_cell_angle_alpha  88.78425
_cell_angle_beta   120.70438
_cell_angle_gamma  120.70438
_cell_volume       244.13719
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 1.00000 0.88402 0.53369 1.00000
  In2 In 1.00000 0.53369 0.88402 1.00000
  In3 In 0.64966 0.11598 0.11598 1.00000
  In4 In 0.50000 0.00000 0.50000 1.00000
  In5 In 0.35034 0.46631 0.46631 1.00000
  In6 In 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 1.00000 0.25041 0.60588 1.00000
  Ir2 Ir 0.64453 0.39412 0.39412 1.00000
  Ir3 Ir 1.00000 0.60588 0.25041 1.00000
  Ir4 Ir 0.35547 0.74959 0.74959 1.00000
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