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Sm2AlIr3

Alexandria ALEX

Alex-ID: agm005685345 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2AlIr3
Alex-ID
agm005685345
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
111.83
ų
Cell a
5.1978
Å
Cell b
5.1978
Å
Cell c
5.1978
Å
α angle
65.82
°
β angle
65.82
°
γ angle
65.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2AlIr3
Sm
2.00 · 33.3%
Al
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.8401
eV/atom
Corrected total energy
-44.8163
eV
Raw total energy
-44.8163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sm2AlIr3

Computed at

2023-08-07 03:57:48.135039

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: agm005685345).

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 agm005685345
data_agm005685345
_cell_length_a     5.19783
_cell_length_b     5.19783
_cell_length_c     5.19783
_cell_angle_alpha  65.81932
_cell_angle_beta   65.81933
_cell_angle_gamma  65.81932
_cell_volume       111.82631
_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 0.37353 0.37353 0.37353 1.00000
  Sm2 Sm 0.62647 0.62647 0.62647 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
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