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SmSiIr

Alexandria ALEX

Alex-ID: agm002242545 · Space group: Pnma (#62)

Basic Information

Formula
SmSiIr
Alex-ID
agm002242545
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
224.62
ų
Cell a
4.3521
Å
Cell b
7.1630
Å
Cell c
7.2054
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSiIr
Si
4.00 · 33.3%
Ir
4.00 · 33.3%
Sm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.9668
eV/atom
Corrected total energy
-87.6313
eV
Raw total energy
-87.6313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0883
eV
DOS at Fermi level
4.9165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

Sm3(SiIr)2 Sm(SiIr)2

Computed at

2018-07-23 15:50:52

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: agm002242545).

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 agm002242545
data_agm002242545
_cell_length_a     4.35210
_cell_length_b     7.16296
_cell_length_c     7.20541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.62122
_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
  Si1 Si 0.25000 0.30530 0.88874 1.00000
  Si2 Si 0.25000 0.80530 0.61126 1.00000
  Si3 Si 0.75000 0.69470 0.11126 1.00000
  Si4 Si 0.75000 0.19470 0.38874 1.00000
  Ir1 Ir 0.25000 0.64635 0.92895 1.00000
  Ir2 Ir 0.25000 0.14635 0.57105 1.00000
  Ir3 Ir 0.75000 0.85365 0.42895 1.00000
  Ir4 Ir 0.75000 0.35365 0.07105 1.00000
  Sm1 Sm 0.75000 0.01252 0.82382 1.00000
  Sm2 Sm 0.25000 0.48748 0.32382 1.00000
  Sm3 Sm 0.75000 0.51252 0.67618 1.00000
  Sm4 Sm 0.25000 0.98748 0.17618 1.00000
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