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SmFeIr

Alexandria ALEX

Alex-ID: agm005697410 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SmFeIr
Alex-ID
agm005697410
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.90
ų
Cell a
5.1149
Å
Cell b
5.3173
Å
Cell c
5.3173
Å
α angle
63.76
°
β angle
61.25
°
γ angle
61.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFeIr
Sm
2.00 · 33.3%
Fe
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.4451
eV/atom
Corrected total energy
-46.7650
eV
Raw total energy
-46.7650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.1396
Total magnetisation
4.6983
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Sm2FeIr3 Sm5Ir3 Fe

Computed at

2023-06-17 07:53:44.746609

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: agm005697410).

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 agm005697410
data_agm005697410
_cell_length_a     5.11490
_cell_length_b     5.31731
_cell_length_c     5.31731
_cell_angle_alpha  63.76079
_cell_angle_beta   61.25140
_cell_angle_gamma  61.25140
_cell_volume       106.90161
_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 0.87657 0.37343 0.37343 1.00000
  Sm2 Sm 0.12343 0.62657 0.62657 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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