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Sm2GaSi2Ir5

Alexandria ALEX

Alex-ID: agm005133204 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2GaSi2Ir5
Alex-ID
agm005133204
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
338.57
ų
Cell a
3.5386
Å
Cell b
9.7815
Å
Cell c
9.7815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2GaSi2Ir5
Sm
4.00 · 20.0%
Ga
2.00 · 10.0%
Si
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.7432
eV/atom
Corrected total energy
-150.1196
eV
Raw total energy
-150.1196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Sm4Si9Ir13 SmGa2Ir3 SmSiIr2

Computed at

2022-07-15 04:37:19.014641

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: agm005133204).

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 agm005133204
data_agm005133204
_cell_length_a     3.53864
_cell_length_b     9.78151
_cell_length_c     9.78151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.56977
_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 0.00000 0.67589 0.17589 1.00000
  Sm2 Sm 0.00000 0.32411 0.82411 1.00000
  Sm3 Sm 0.00000 0.17589 0.32411 1.00000
  Sm4 Sm 0.00000 0.82411 0.67589 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.12350 0.62350 1.00000
  Si2 Si 0.00000 0.87650 0.37650 1.00000
  Si3 Si 0.00000 0.62350 0.87650 1.00000
  Si4 Si 0.00000 0.37650 0.12350 1.00000
  Ir1 Ir 0.50000 0.21217 0.06608 1.00000
  Ir2 Ir 0.50000 0.78783 0.93392 1.00000
  Ir3 Ir 0.50000 0.06608 0.78783 1.00000
  Ir4 Ir 0.50000 0.71217 0.43392 1.00000
  Ir5 Ir 0.50000 0.93392 0.21217 1.00000
  Ir6 Ir 0.50000 0.28783 0.56608 1.00000
  Ir7 Ir 0.50000 0.56608 0.71217 1.00000
  Ir8 Ir 0.50000 0.43392 0.28783 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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