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Sm3Ag2Ir

Alexandria ALEX

Alex-ID: agm003418596 · Space group: Immm (#71)

Basic Information

Formula
Sm3Ag2Ir
Alex-ID
agm003418596
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
329.23
ų
Cell a
5.9225
Å
Cell b
8.2210
Å
Cell c
7.6613
Å
α angle
105.52
°
β angle
112.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ag2Ir
Sm
6.00 · 50.0%
Ag
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.3203
eV/atom
Corrected total energy
-61.3114
eV
Raw total energy
-61.3114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
8.1659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Sm2AgIr SmAg

Computed at

2022-02-12 12:39:07.603008

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: agm003418596).

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 agm003418596
data_agm003418596
_cell_length_a     5.92248
_cell_length_b     8.22095
_cell_length_c     7.66132
_cell_angle_alpha  105.51933
_cell_angle_beta   112.73801
_cell_angle_gamma  90.00000
_cell_volume       329.23202
_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 0.50042 0.25000 0.00000 1.00000
  Sm2 Sm 0.49958 0.75000 1.00000 1.00000
  Sm3 Sm 0.13907 0.06988 0.28061 1.00000
  Sm4 Sm 0.85846 0.43012 0.71939 1.00000
  Sm5 Sm 0.14154 0.56988 0.28061 1.00000
  Sm6 Sm 0.86093 0.93012 0.71939 1.00000
  Ag1 Ag 0.68254 0.59040 0.36238 1.00000
  Ag2 Ag 0.67984 0.09040 0.36238 1.00000
  Ag3 Ag 0.32016 0.90960 0.63762 1.00000
  Ag4 Ag 0.31746 0.40960 0.63762 1.00000
  Ir1 Ir 0.99955 0.75000 0.00000 1.00000
  Ir2 Ir 0.00045 0.25000 1.00000 1.00000
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