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Sm2SiIr2

Alexandria ALEX

Alex-ID: agm002242540 · Space group: C2/c (#15)

Basic Information

Formula
Sm2SiIr2
Alex-ID
agm002242540
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.28
ų
Cell a
5.6727
Å
Cell b
5.6727
Å
Cell c
7.6232
Å
α angle
79.48
°
β angle
79.48
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2SiIr2
Si
2.00 · 20.0%
Ir
4.00 · 40.0%
Sm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.8764
eV/atom
Corrected total energy
-73.9479
eV
Raw total energy
-73.9479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
10.3753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Sm3Si2Ir3 SmSiIr2 Sm5Ir3

Computed at

2018-07-14 01:49:27

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: agm002242540).

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 agm002242540
data_agm002242540
_cell_length_a     5.67266
_cell_length_b     5.67267
_cell_length_c     7.62323
_cell_angle_alpha  79.47577
_cell_angle_beta   79.47566
_cell_angle_gamma  59.81182
_cell_volume       207.27913
_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 0.61129 0.38871 0.75000 1.00000
  Si2 Si 0.38871 0.61129 0.25000 1.00000
  Ir1 Ir 0.76146 0.49663 0.99624 1.00000
  Ir2 Ir 0.50337 0.23854 0.50376 1.00000
  Ir3 Ir 0.23854 0.50337 0.00376 1.00000
  Ir4 Ir 0.49663 0.76146 0.49624 1.00000
  Sm1 Sm 0.71643 0.98497 0.14872 1.00000
  Sm2 Sm 0.01503 0.28357 0.35128 1.00000
  Sm3 Sm 0.28357 0.01503 0.85128 1.00000
  Sm4 Sm 0.98497 0.71643 0.64872 1.00000
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